2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one

C14H7ClN2O4 — CID 745570

IUPAC2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C14H7ClN2O4/c15-10-6-5-8(7-12(10)17(19)20)13-16-11-4-2-1-3-9(11)14(18)21-13/h1-7H
InChIKeyZYMZJDWJYQZCOX-UHFFFAOYSA-N
MW302.67 g/mol
LogP3.42
Rot. Bonds2

About 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one

2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one (PubChem CID 745570) has the molecular formula C14H7ClN2O4 and a molecular weight of 302.67 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
PubChem CID745570
Molecular FormulaC14H7ClN2O4
Molecular Weight302.67 g/mol
Exact Mass302.01
IUPAC Name2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C14H7ClN2O4/c15-10-6-5-8(7-12(10)17(19)20)13-16-11-4-2-1-3-9(11)14(18)21-13/h1-7H
InChIKeyZYMZJDWJYQZCOX-UHFFFAOYSA-N
XLogP3.42
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 53.42
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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Related Compounds

2-(4-Nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 542784
2-(3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 294660
2-(2-Nitrophenyl)-3,1-benzoxazin-4-one
CID 347675
7-Chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 300850
2-(3-Chlorophenyl)-4H-3,1-benzoxazin-4-one
CID 702833
7-Chloro-2-(2-chlorophenyl)-4h-3,1-benzoxazin-4-one
CID 294661
7-chloro-2-(2-fluorophenyl)-4H-3,1-benzoxazin-4-one
CID 709886
2-(4-Chlorophenyl)-4H-benzo[d][1,3]oxazin-4-one
CID 708458
7-chloro-2-(2-methylphenyl)-4H-3,1-benzoxazin-4-one
CID 292872
2-(4-chloro-2-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 321193
2-(4-Methyl-3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 739624
7-Chloro-2-phenyl-4h-3,1-benzoxazin-4-one
CID 292879

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one (CID 745570) is 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc12.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one?
The InChIKey is ZYMZJDWJYQZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2O4/c15-10-6-5-8(7-12(10)17(19)20)13-16-11-4-2-1-3-9(11)14(18)21-13/h1-7H.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one?
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one has a molecular weight of 302.67 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 745570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).