ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate

C32H35ClN10O8 — CID 158346291

IUPACethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
SMILESC=Cc1cc(N(Cc2ccc(C)nc2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.CCOC(=O)N(Cc1ccc(C)nc1)c1cc(Cl)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O4.C15H16ClN5O4/c1-4-13-8-14(15(22(24)25)16(18)20-13)21(17(23)26-5-2)10-12-7-6-11(3)19-9-12;1-3-25-15(22)20(8-10-5-4-9(2)18-7-10)11-6-12(16)19-14(17)13(11)21(23)24/h4,6-9H,1,5,10H2,2-3H3,(H2,18,20);4-7H,3,8H2,1-2H3,(H2,17,19)
InChIKeyGRTSWFGNTBLCCO-UHFFFAOYSA-N
MW723.15 g/mol
LogP6.17
Rot. Bonds11

About ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate

ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate (PubChem CID 158346291) has the molecular formula C32H35ClN10O8 and a molecular weight of 723.15 g/mol. Its IUPAC name is ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
PubChem CID158346291
Molecular FormulaC32H35ClN10O8
Molecular Weight723.15 g/mol
Exact Mass722.23
IUPAC Nameethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
SMILESC=Cc1cc(N(Cc2ccc(C)nc2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.CCOC(=O)N(Cc1ccc(C)nc1)c1cc(Cl)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N5O4.C15H16ClN5O4/c1-4-13-8-14(15(22(24)25)16(18)20-13)21(17(23)26-5-2)10-12-7-6-11(3)19-9-12;1-3-25-15(22)20(8-10-5-4-9(2)18-7-10)11-6-12(16)19-14(17)13(11)21(23)24/h4,6-9H,1,5,10H2,2-3H3,(H2,18,20);4-7H,3,8H2,1-2H3,(H2,17,19)
InChIKeyGRTSWFGNTBLCCO-UHFFFAOYSA-N
XLogP6.17
TPSA248.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.15
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The IUPAC name of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate (CID 158346291) is ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The canonical SMILES for ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate is C=Cc1cc(N(Cc2ccc(C)nc2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.CCOC(=O)N(Cc1ccc(C)nc1)c1cc(Cl)nc(N)c1[N+](=O)[O-].
What is the InChIKey of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
The InChIKey is GRTSWFGNTBLCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4.C15H16ClN5O4/c1-4-13-8-14(15(22(24)25)16(18)20-13)21(17(23)26-5-2)10-12-7-6-11(3)19-9-12;1-3-25-15(22)20(8-10-5-4-9(2)18-7-10)11-6-12(16)19-14(17)13(11)21(23)24/h4,6-9H,1,5,10H2,2-3H3,(H2,18,20);4-7H,3,8H2,1-2H3,(H2,17,19).
What are the key properties of ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate?
ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate has a molecular weight of 723.15 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 158346291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).