6-nitro-3-(3-oxobutyl)quinazolin-4-one

C12H11N3O4 — CID 7568902

IUPAC6-nitro-3-(3-oxobutyl)quinazolin-4-one
SMILESCC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H11N3O4/c1-8(16)4-5-14-7-13-11-3-2-9(15(18)19)6-10(11)12(14)17/h2-3,6-7H,4-5H2,1H3
InChIKeyQWOVUHQQISZUGY-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.28
Rot. Bonds4

About 6-nitro-3-(3-oxobutyl)quinazolin-4-one

6-nitro-3-(3-oxobutyl)quinazolin-4-one (PubChem CID 7568902) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 6-nitro-3-(3-oxobutyl)quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-3-(3-oxobutyl)quinazolin-4-one
PubChem CID7568902
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name6-nitro-3-(3-oxobutyl)quinazolin-4-one
SMILESCC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H11N3O4/c1-8(16)4-5-14-7-13-11-3-2-9(15(18)19)6-10(11)12(14)17/h2-3,6-7H,4-5H2,1H3
InChIKeyQWOVUHQQISZUGY-UHFFFAOYSA-N
XLogP1.28
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
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-nitro-3-pentadecylquinazolin-4-one
CID 86008339
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227243

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-(3-oxobutyl)quinazolin-4-one?
The IUPAC name of 6-nitro-3-(3-oxobutyl)quinazolin-4-one (CID 7568902) is 6-nitro-3-(3-oxobutyl)quinazolin-4-one.
What is the SMILES notation for 6-nitro-3-(3-oxobutyl)quinazolin-4-one?
The canonical SMILES for 6-nitro-3-(3-oxobutyl)quinazolin-4-one is CC(=O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 6-nitro-3-(3-oxobutyl)quinazolin-4-one?
The InChIKey is QWOVUHQQISZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8(16)4-5-14-7-13-11-3-2-9(15(18)19)6-10(11)12(14)17/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 6-nitro-3-(3-oxobutyl)quinazolin-4-one?
6-nitro-3-(3-oxobutyl)quinazolin-4-one has a molecular weight of 261.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-(3-oxobutyl)quinazolin-4-one is sourced from PubChem (CID 7568902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).