6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one

C20H12ClN3O4 — CID 135493799

IUPAC6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2nc1/C=C(\O)c1cccc2ccccc12
InChIInChI=1S/C20H12ClN3O4/c21-12-8-15-19(17(9-12)24(27)28)23-20(26)16(22-15)10-18(25)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,25H,(H,23,26)/b18-10-
InChIKeyMQLRGDRVILMXLH-ZDLGFXPLSA-N
MW393.79 g/mol
LogP4.69
Rot. Bonds3

About 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one

6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one (PubChem CID 135493799) has the molecular formula C20H12ClN3O4 and a molecular weight of 393.79 g/mol. Its IUPAC name is 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one
PubChem CID135493799
Molecular FormulaC20H12ClN3O4
Molecular Weight393.79 g/mol
Exact Mass393.05
IUPAC Name6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2nc1/C=C(\O)c1cccc2ccccc12
InChIInChI=1S/C20H12ClN3O4/c21-12-8-15-19(17(9-12)24(27)28)23-20(26)16(22-15)10-18(25)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,25H,(H,23,26)/b18-10-
InChIKeyMQLRGDRVILMXLH-ZDLGFXPLSA-N
XLogP4.69
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one?
The IUPAC name of 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one (CID 135493799) is 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one is O=c1[nH]c2c([N+](=O)[O-])cc(Cl)cc2nc1/C=C(\O)c1cccc2ccccc12.
What is the InChIKey of 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one?
The InChIKey is MQLRGDRVILMXLH-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H12ClN3O4/c21-12-8-15-19(17(9-12)24(27)28)23-20(26)16(22-15)10-18(25)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,25H,(H,23,26)/b18-10-.
What are the key properties of 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one?
6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one has a molecular weight of 393.79 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-8-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 135493799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).