1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one

C13H12N2O4 — CID 142375006

IUPAC1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
SMILESO=c1c(O)cc2cc([N+](=O)[O-])ccc2n1CC1CC1
InChIInChI=1S/C13H12N2O4/c16-12-6-9-5-10(15(18)19)3-4-11(9)14(13(12)17)7-8-1-2-8/h3-6,8,16H,1-2,7H2
InChIKeyXLVQKRNGZFERCN-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.03
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one

1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one (PubChem CID 142375006) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
PubChem CID142375006
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
SMILESO=c1c(O)cc2cc([N+](=O)[O-])ccc2n1CC1CC1
InChIInChI=1S/C13H12N2O4/c16-12-6-9-5-10(15(18)19)3-4-11(9)14(13(12)17)7-8-1-2-8/h3-6,8,16H,1-2,7H2
InChIKeyXLVQKRNGZFERCN-UHFFFAOYSA-N
XLogP2.03
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(cyclopropylmethyl)-3-hydroxy-6-nitro-1,8-naphthyridin-2-one
CID 170629549
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-(cyclopropylmethyl)-6-nitroindazole
CID 59225440
1-(cyclopropylmethyl)-6-nitro-4-phenylquinazoline-2-thione
CID 13189093
(2-cyclohexyl-5-nitroindol-1-yl)methanesulfinic acid
CID 174641902
1-ethyl-5-nitroindole-2-carboxylate
CID 22381020
1-(2-hydroxyethyl)-5-nitroindole-2-carboxylic acid
CID 70281391
tert-butyl 4-[(5-nitroindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669952
3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one
CID 142478633
6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
CID 167458392
1-ethyl-3-hydroxy-6-nitro-1,8-naphthyridin-2-one
CID 170629377
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one (CID 142375006) is 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one is O=c1c(O)cc2cc([N+](=O)[O-])ccc2n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one?
The InChIKey is XLVQKRNGZFERCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-12-6-9-5-10(15(18)19)3-4-11(9)14(13(12)17)7-8-1-2-8/h3-6,8,16H,1-2,7H2.
What are the key properties of 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one?
1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one has a molecular weight of 260.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one is sourced from PubChem (CID 142375006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).