7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

C15H9ClN2O4 — CID 174503867

IUPAC7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2cc(Cl)ccc21
InChIInChI=1S/C15H9ClN2O4/c16-10-3-6-12-13(7-10)17-15(22-14(12)8-19)9-1-4-11(5-2-9)18(20)21/h1-8,14H
InChIKeyWWFLCFKIOSJCDA-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.60
Rot. Bonds3

About 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde

7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174503867) has the molecular formula C15H9ClN2O4 and a molecular weight of 316.70 g/mol. Its IUPAC name is 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174503867
Molecular FormulaC15H9ClN2O4
Molecular Weight316.70 g/mol
Exact Mass316.03
IUPAC Name7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2cc(Cl)ccc21
InChIInChI=1S/C15H9ClN2O4/c16-10-3-6-12-13(7-10)17-15(22-14(12)8-19)9-1-4-11(5-2-9)18(20)21/h1-8,14H
InChIKeyWWFLCFKIOSJCDA-UHFFFAOYSA-N
XLogP3.60
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde (CID 174503867) is 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2ccc([N+](=O)[O-])cc2)=Nc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is WWFLCFKIOSJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O4/c16-10-3-6-12-13(7-10)17-15(22-14(12)8-19)9-1-4-11(5-2-9)18(20)21/h1-8,14H.
What are the key properties of 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde?
7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 316.70 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174503867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).