6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde

C73H87ClN12O21 — CID 160531462

IUPAC6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde
SMILESC.C.C.CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3.C14H12O2.C12H15N3O6.C9H11N3O4.C7H12O4.C5H4ClN3O2.3CH4/c1-2-28-21(27)14-18-10-13-20-23(24-18)26-22(25-20)17-8-11-19(12-9-17)29-15-16-6-4-3-5-7-16;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-3-20-11(16)9(12(17)21-4-2)7-5-6-8(15(18)19)10(13)14-7;1-2-16-8(13)5-6-3-4-7(12(14)15)9(10)11-6;1-3-10-6(8)5-7(9)11-4-2;6-4-2-1-3(9(10)11)5(7)8-4;;;/h3-13H,2,14-15H2,1H3,(H,24,25,26);1-10H,11H2;5-6,9H,3-4H2,1-2H3,(H2,13,14);3-4H,2,5H2,1H3,(H2,10,11);3-5H2,1-2H3;1-2H,(H2,7,8);3*1H4
InChIKeyQVPCPVXXHFGRMG-UHFFFAOYSA-N
MW1504.01 g/mol
LogP12.48
Rot. Bonds26

About 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde

6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde (PubChem CID 160531462) has the molecular formula C73H87ClN12O21 and a molecular weight of 1504.01 g/mol. Its IUPAC name is 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde
PubChem CID160531462
Molecular FormulaC73H87ClN12O21
Molecular Weight1504.01 g/mol
Exact Mass1502.58
IUPAC Name6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde
SMILESC.C.C.CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H21N3O3.C14H12O2.C12H15N3O6.C9H11N3O4.C7H12O4.C5H4ClN3O2.3CH4/c1-2-28-21(27)14-18-10-13-20-23(24-18)26-22(25-20)17-8-11-19(12-9-17)29-15-16-6-4-3-5-7-16;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-3-20-11(16)9(12(17)21-4-2)7-5-6-8(15(18)19)10(13)14-7;1-2-16-8(13)5-6-3-4-7(12(14)15)9(10)11-6;1-3-10-6(8)5-7(9)11-4-2;6-4-2-1-3(9(10)11)5(7)8-4;;;/h3-13H,2,14-15H2,1H3,(H,24,25,26);1-10H,11H2;5-6,9H,3-4H2,1-2H3,(H2,13,14);3-4H,2,5H2,1H3,(H2,10,11);3-5H2,1-2H3;1-2H,(H2,7,8);3*1H4
InChIKeyQVPCPVXXHFGRMG-UHFFFAOYSA-N
XLogP12.48
TPSA481.05 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.01
LogP ≤ 512.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde?
The IUPAC name of 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde (CID 160531462) is 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde?
The canonical SMILES for 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde is C.C.C.CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)CC(=O)OCC.CCOC(=O)Cc1ccc([N+](=O)[O-])c(N)n1.CCOC(=O)Cc1ccc2[nH]c(-c3ccc(OCc4ccccc4)cc3)nc2n1.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde?
The InChIKey is QVPCPVXXHFGRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.C14H12O2.C12H15N3O6.C9H11N3O4.C7H12O4.C5H4ClN3O2.3CH4/c1-2-28-21(27)14-18-10-13-20-23(24-18)26-22(25-20)17-8-11-19(12-9-17)29-15-16-6-4-3-5-7-16;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-3-20-11(16)9(12(17)21-4-2)7-5-6-8(15(18)19)10(13)14-7;1-2-16-8(13)5-6-3-4-7(12(14)15)9(10)11-6;1-3-10-6(8)5-7(9)11-4-2;6-4-2-1-3(9(10)11)5(7)8-4;;;/h3-13H,2,14-15H2,1H3,(H,24,25,26);1-10H,11H2;5-6,9H,3-4H2,1-2H3,(H2,13,14);3-4H,2,5H2,1H3,(H2,10,11);3-5H2,1-2H3;1-2H,(H2,7,8);3*1H4.
What are the key properties of 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde?
6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde has a molecular weight of 1504.01 g/mol, XLogP of 12.48, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitropyridin-2-amine;diethyl 2-(6-amino-5-nitro-2-pyridinyl)propanedioate;diethyl propanedioate;ethyl 2-(6-amino-5-nitro-2-pyridinyl)acetate;ethyl 2-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]acetate;methane;4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 160531462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).