3-(2-chloro-4-nitrophenyl)quinazolin-4-one

C14H8ClN3O3 — CID 823519

IUPAC3-(2-chloro-4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H8ClN3O3/c15-11-7-9(18(20)21)5-6-13(11)17-8-16-12-4-2-1-3-10(12)14(17)19/h1-8H
InChIKeyMRSRSAHZGHNFEM-UHFFFAOYSA-N
MW301.69 g/mol
LogP2.95
Rot. Bonds2

About 3-(2-chloro-4-nitrophenyl)quinazolin-4-one

3-(2-chloro-4-nitrophenyl)quinazolin-4-one (PubChem CID 823519) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenyl)quinazolin-4-one
PubChem CID823519
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name3-(2-chloro-4-nitrophenyl)quinazolin-4-one
SMILESO=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H8ClN3O3/c15-11-7-9(18(20)21)5-6-13(11)17-8-16-12-4-2-1-3-10(12)14(17)19/h1-8H
InChIKeyMRSRSAHZGHNFEM-UHFFFAOYSA-N
XLogP2.95
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 52.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 3-(2-chloro-4-nitrophenyl)quinazolin-4-one (CID 823519) is 3-(2-chloro-4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chloro-4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chloro-4-nitrophenyl)quinazolin-4-one is O=c1c2ccccc2ncn1-c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2-chloro-4-nitrophenyl)quinazolin-4-one?
The InChIKey is MRSRSAHZGHNFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-11-7-9(18(20)21)5-6-13(11)17-8-16-12-4-2-1-3-10(12)14(17)19/h1-8H.
What are the key properties of 3-(2-chloro-4-nitrophenyl)quinazolin-4-one?
3-(2-chloro-4-nitrophenyl)quinazolin-4-one has a molecular weight of 301.69 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 823519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).