2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C16H12ClNO2 — CID 174489602

IUPAC2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C16H12ClNO2/c1-10-2-7-14-13(8-10)15(9-19)20-16(18-14)11-3-5-12(17)6-4-11/h2-9,15H,1H3
InChIKeyLZUBHJWHIJWKMS-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.00
Rot. Bonds2

About 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174489602) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174489602
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C16H12ClNO2/c1-10-2-7-14-13(8-10)15(9-19)20-16(18-14)11-3-5-12(17)6-4-11/h2-9,15H,1H3
InChIKeyLZUBHJWHIJWKMS-UHFFFAOYSA-N
XLogP4.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-naphthalen-1-yl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174526090
6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174477209
7-chloro-2-(4-nitrophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503867
2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde
CID 175245240
6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174516831
5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
CID 174487593
6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174482702
6-chloro-2-[(2,4-dichlorophenoxy)methyl]-4H-3,1-benzoxazine-4-carbaldehyde
CID 174691454
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556873
1-chloro-4-methylbenzene;formic acid
CID 158103199
4-ethyl-2-(4-methylphenyl)-4H-3,1-benzoxazine
CID 23248284
2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-7-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174556951

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174489602) is 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)OC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is LZUBHJWHIJWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10-2-7-14-13(8-10)15(9-19)20-16(18-14)11-3-5-12(17)6-4-11/h2-9,15H,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 285.73 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174489602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).