methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate

C18H14ClN5O6 — CID 135499167

IUPACmethyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O6/c1-30-18(27)23-22-14(16(25)9-2-5-11(6-3-9)24(28)29)15-17(26)21-13-8-10(19)4-7-12(13)20-15/h2-8,16,25H,1H3,(H,21,26)(H,23,27)/b22-14+
InChIKeyVBCPPHSSHJQCQP-HYARGMPZSA-N
MW431.79 g/mol
LogP2.28
Rot. Bonds5

About methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate

methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate (PubChem CID 135499167) has the molecular formula C18H14ClN5O6 and a molecular weight of 431.79 g/mol. Its IUPAC name is methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate
PubChem CID135499167
Molecular FormulaC18H14ClN5O6
Molecular Weight431.79 g/mol
Exact Mass431.06
IUPAC Namemethyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate
SMILESCOC(=O)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O6/c1-30-18(27)23-22-14(16(25)9-2-5-11(6-3-9)24(28)29)15-17(26)21-13-8-10(19)4-7-12(13)20-15/h2-8,16,25H,1H3,(H,21,26)(H,23,27)/b22-14+
InChIKeyVBCPPHSSHJQCQP-HYARGMPZSA-N
XLogP2.28
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate?
The IUPAC name of methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate (CID 135499167) is methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate is COC(=O)N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate?
The InChIKey is VBCPPHSSHJQCQP-HYARGMPZSA-N. The full InChI is InChI=1S/C18H14ClN5O6/c1-30-18(27)23-22-14(16(25)9-2-5-11(6-3-9)24(28)29)15-17(26)21-13-8-10(19)4-7-12(13)20-15/h2-8,16,25H,1H3,(H,21,26)(H,23,27)/b22-14+.
What are the key properties of methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate?
methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate has a molecular weight of 431.79 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]carbamate is sourced from PubChem (CID 135499167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).