1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione

C13H14ClN3O4 — CID 122177686

IUPAC1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)n(CCCCCl)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14ClN3O4/c1-15-11-8-9(17(20)21)4-5-10(11)16(7-3-2-6-14)13(19)12(15)18/h4-5,8H,2-3,6-7H2,1H3
InChIKeyLRRLDFQMNOBJCQ-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.63
Rot. Bonds5

About 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione

1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione (PubChem CID 122177686) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione.

Molecular Properties

Compound Name1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione
PubChem CID122177686
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)n(CCCCCl)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14ClN3O4/c1-15-11-8-9(17(20)21)4-5-10(11)16(7-3-2-6-14)13(19)12(15)18/h4-5,8H,2-3,6-7H2,1H3
InChIKeyLRRLDFQMNOBJCQ-UHFFFAOYSA-N
XLogP1.63
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10447369
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
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1-(5-chloropentyl)-6-nitroindazole
CID 43348333
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
3,6-dinitro-9-(3-pyrrolidin-1-ylpropyl)carbazole
CID 45381225
1-(3-chloropropyl)-2-(cyclopropylmethyl)-6-nitroindole
CID 143475903
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
3-methoxy-4-(methoxymethoxy)-1-methyl-7-nitroquinolin-2-one
CID 23300226
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione?
The IUPAC name of 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione (CID 122177686) is 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione.
What is the SMILES notation for 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione?
The canonical SMILES for 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione is Cn1c(=O)c(=O)n(CCCCCl)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione?
The InChIKey is LRRLDFQMNOBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-15-11-8-9(17(20)21)4-5-10(11)16(7-3-2-6-14)13(19)12(15)18/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione?
1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione has a molecular weight of 311.73 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione is sourced from PubChem (CID 122177686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).