6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one

C16H10ClN3O4 — CID 4997929

IUPAC6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10ClN3O4/c17-11-3-6-14-13(7-11)16(22)19(9-18-14)8-15(21)10-1-4-12(5-2-10)20(23)24/h1-7,9H,8H2
InChIKeyHSJGXGLMCHSNRE-UHFFFAOYSA-N
MW343.73 g/mol
LogP2.84
Rot. Bonds4

About 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one

6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one (PubChem CID 4997929) has the molecular formula C16H10ClN3O4 and a molecular weight of 343.73 g/mol. Its IUPAC name is 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
PubChem CID4997929
Molecular FormulaC16H10ClN3O4
Molecular Weight343.73 g/mol
Exact Mass343.04
IUPAC Name6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10ClN3O4/c17-11-3-6-14-13(7-11)16(22)19(9-18-14)8-15(21)10-1-4-12(5-2-10)20(23)24/h1-7,9H,8H2
InChIKeyHSJGXGLMCHSNRE-UHFFFAOYSA-N
XLogP2.84
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 52.84
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

2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-nitrophenyl)acetamide
CID 8536853
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(3-nitrophenyl)acetamide
CID 9355985
6-chloro-3-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]quinazolin-4-one
CID 8506237
N-(5-chloro-2-methoxyphenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227403
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2084381
N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
3-(2-bromoprop-2-enyl)-6-chloroquinazolin-4-one
CID 47357057
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one (CID 4997929) is 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(Cl)cc2c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is HSJGXGLMCHSNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O4/c17-11-3-6-14-13(7-11)16(22)19(9-18-14)8-15(21)10-1-4-12(5-2-10)20(23)24/h1-7,9H,8H2.
What are the key properties of 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one?
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 343.73 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 4997929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).