ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate

C16H17ClN6O5 — CID 5384453

IUPACethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC/C(=N\O)c2ccc(Cl)cc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C16H17ClN6O5/c1-2-28-16(24)21-13-7-11(14(23(26)27)15(18)20-13)19-8-12(22-25)9-3-5-10(17)6-4-9/h3-7,25H,2,8H2,1H3,(H4,18,19,20,21,24)/b22-12+
InChIKeyLKGZSZMGRSOPQX-WSDLNYQXSA-N
MW408.80 g/mol
LogP3.08
Rot. Bonds7

About ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 5384453) has the molecular formula C16H17ClN6O5 and a molecular weight of 408.80 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID5384453
Molecular FormulaC16H17ClN6O5
Molecular Weight408.80 g/mol
Exact Mass408.09
IUPAC Nameethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(NC/C(=N\O)c2ccc(Cl)cc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C16H17ClN6O5/c1-2-28-16(24)21-13-7-11(14(23(26)27)15(18)20-13)19-8-12(22-25)9-3-5-10(17)6-4-9/h3-7,25H,2,8H2,1H3,(H4,18,19,20,21,24)/b22-12+
InChIKeyLKGZSZMGRSOPQX-WSDLNYQXSA-N
XLogP3.08
TPSA165.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate (CID 5384453) is ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(NC/C(=N\O)c2ccc(Cl)cc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is LKGZSZMGRSOPQX-WSDLNYQXSA-N. The full InChI is InChI=1S/C16H17ClN6O5/c1-2-28-16(24)21-13-7-11(14(23(26)27)15(18)20-13)19-8-12(22-25)9-3-5-10(17)6-4-9/h3-7,25H,2,8H2,1H3,(H4,18,19,20,21,24)/b22-12+.
What are the key properties of ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 408.80 g/mol, XLogP of 3.08, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 5384453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).