3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide

C11H8Cl2N4O4 — CID 23354062

IUPAC3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide
SMILESCC(=O)C1=C(C(N)=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2N1
InChIInChI=1S/C11H8Cl2N4O4/c1-3(18)7-9(11(14)19)15-5-2-4(12)6(13)10(17(20)21)8(5)16-7/h2,15-16H,1H3,(H2,14,19)
InChIKeyCYQNXVGVVJHFRW-UHFFFAOYSA-N
MW331.12 g/mol
LogP2.02
Rot. Bonds3

About 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide

3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide (PubChem CID 23354062) has the molecular formula C11H8Cl2N4O4 and a molecular weight of 331.12 g/mol. Its IUPAC name is 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide.

Molecular Properties

Compound Name3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide
PubChem CID23354062
Molecular FormulaC11H8Cl2N4O4
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide
SMILESCC(=O)C1=C(C(N)=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2N1
InChIInChI=1S/C11H8Cl2N4O4/c1-3(18)7-9(11(14)19)15-5-2-4(12)6(13)10(17(20)21)8(5)16-7/h2,15-16H,1H3,(H2,14,19)
InChIKeyCYQNXVGVVJHFRW-UHFFFAOYSA-N
XLogP2.02
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2,3-dicarboxamide
CID 23354380
[(6,7-dichloro-5-nitro-2,4-dioxo-1H-quinolin-3-ylidene)amino] acetate
CID 54405377
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
3,5-dichloro-4-nitrobenzamide
CID 121228420
3-(butylaminomethylidene)-7,8-dichloro-6-nitro-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 54144651
6,7-difluoro-5-nitro-3-phenyl-1,4-dihydroquinoxaline-2-carboxamide
CID 23354133
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
3,4,6-trichloro-2-nitroaniline
CID 3397577
2,4-dichloro-5-methoxy-3-nitrobenzamide
CID 175668713
2,3-dichloro-6,8-dimethyl-1-nitro-10H-phenothiazine 5,5-dioxide
CID 50907168
6,7-dichloro-3-(1-hydroxyethyl)-5-nitroquinoxaline-2-carboxamide
CID 54409697
1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide?
The IUPAC name of 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide (CID 23354062) is 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide.
What is the SMILES notation for 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide?
The canonical SMILES for 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide is CC(=O)C1=C(C(N)=O)Nc2cc(Cl)c(Cl)c([N+](=O)[O-])c2N1.
What is the InChIKey of 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide?
The InChIKey is CYQNXVGVVJHFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N4O4/c1-3(18)7-9(11(14)19)15-5-2-4(12)6(13)10(17(20)21)8(5)16-7/h2,15-16H,1H3,(H2,14,19).
What are the key properties of 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide?
3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide has a molecular weight of 331.12 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6,7-dichloro-5-nitro-1,4-dihydroquinoxaline-2-carboxamide is sourced from PubChem (CID 23354062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).