6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde

C47H49Cl3N8O5 — CID 158662410

IUPAC6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde
SMILESC.C.C.Clc1ccc2nc(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1.Nc1ccc(Cl)nc1N.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H15ClN2O.C14H12O2.C5H4ClN3O2.C5H6ClN3.3CH4/c21-16-8-11-18-19(12-16)23-20(22-18)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;6-4-2-1-3(9(10)11)5(7)8-4;6-4-2-1-3(7)5(8)9-4;;;/h1-12H,13H2,(H,22,23);1-10H,11H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);3*1H4
InChIKeyICXMZIWJWSRACW-UHFFFAOYSA-N
MW912.32 g/mol
LogP12.57
Rot. Bonds9

About 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde

6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde (PubChem CID 158662410) has the molecular formula C47H49Cl3N8O5 and a molecular weight of 912.32 g/mol. Its IUPAC name is 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde
PubChem CID158662410
Molecular FormulaC47H49Cl3N8O5
Molecular Weight912.32 g/mol
Exact Mass910.29
IUPAC Name6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde
SMILESC.C.C.Clc1ccc2nc(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1.Nc1ccc(Cl)nc1N.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H15ClN2O.C14H12O2.C5H4ClN3O2.C5H6ClN3.3CH4/c21-16-8-11-18-19(12-16)23-20(22-18)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;6-4-2-1-3(9(10)11)5(7)8-4;6-4-2-1-3(7)5(8)9-4;;;/h1-12H,13H2,(H,22,23);1-10H,11H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);3*1H4
InChIKeyICXMZIWJWSRACW-UHFFFAOYSA-N
XLogP12.57
TPSA211.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.32
LogP ≤ 512.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde?
The IUPAC name of 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde (CID 158662410) is 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde?
The canonical SMILES for 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde is C.C.C.Clc1ccc2nc(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1.Nc1ccc(Cl)nc1N.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde?
The InChIKey is ICXMZIWJWSRACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O.C14H12O2.C5H4ClN3O2.C5H6ClN3.3CH4/c21-16-8-11-18-19(12-16)23-20(22-18)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;6-4-2-1-3(9(10)11)5(7)8-4;6-4-2-1-3(7)5(8)9-4;;;/h1-12H,13H2,(H,22,23);1-10H,11H2;1-2H,(H2,7,8);1-2H,7H2,(H2,8,9);3*1H4.
What are the key properties of 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde?
6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde has a molecular weight of 912.32 g/mol, XLogP of 12.57, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitropyridin-2-amine;6-chloro-2-(4-phenylmethoxyphenyl)-1H-benzimidazole;6-chloropyridine-2,3-diamine;methane;4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 158662410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).