7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one

C16H11ClN4O5 — CID 135499245

IUPAC7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2nc1/C(=N\O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11ClN4O5/c17-9-3-6-11-12(7-9)19-16(23)14(18-11)13(20-24)15(22)8-1-4-10(5-2-8)21(25)26/h1-7,15,22,24H,(H,19,23)/b20-13+
InChIKeyBUNZELLKAVADAP-DEDYPNTBSA-N
MW374.74 g/mol
LogP2.40
Rot. Bonds4

About 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one

7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one (PubChem CID 135499245) has the molecular formula C16H11ClN4O5 and a molecular weight of 374.74 g/mol. Its IUPAC name is 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
PubChem CID135499245
Molecular FormulaC16H11ClN4O5
Molecular Weight374.74 g/mol
Exact Mass374.04
IUPAC Name7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2nc1/C(=N\O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11ClN4O5/c17-9-3-6-11-12(7-9)19-16(23)14(18-11)13(20-24)15(22)8-1-4-10(5-2-8)21(25)26/h1-7,15,22,24H,(H,19,23)/b20-13+
InChIKeyBUNZELLKAVADAP-DEDYPNTBSA-N
XLogP2.40
TPSA141.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
The IUPAC name of 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one (CID 135499245) is 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one is O=c1[nH]c2cc(Cl)ccc2nc1/C(=N\O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
The InChIKey is BUNZELLKAVADAP-DEDYPNTBSA-N. The full InChI is InChI=1S/C16H11ClN4O5/c17-9-3-6-11-12(7-9)19-16(23)14(18-11)13(20-24)15(22)8-1-4-10(5-2-8)21(25)26/h1-7,15,22,24H,(H,19,23)/b20-13+.
What are the key properties of 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one?
7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one has a molecular weight of 374.74 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(E)-N-hydroxy-C-[hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 135499245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).