3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile

C18H14N2O3 — CID 18452161

IUPAC3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(CN2C(=O)COc3ccc(C=O)cc32)c1
InChIInChI=1S/C18H14N2O3/c1-12-4-14(8-19)6-15(5-12)9-20-16-7-13(10-21)2-3-17(16)23-11-18(20)22/h2-7,10H,9,11H2,1H3
InChIKeyQCLJVZROVIALRR-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.60
Rot. Bonds3

About 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile

3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile (PubChem CID 18452161) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile
PubChem CID18452161
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(CN2C(=O)COc3ccc(C=O)cc32)c1
InChIInChI=1S/C18H14N2O3/c1-12-4-14(8-19)6-15(5-12)9-20-16-7-13(10-21)2-3-17(16)23-11-18(20)22/h2-7,10H,9,11H2,1H3
InChIKeyQCLJVZROVIALRR-UHFFFAOYSA-N
XLogP2.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452268
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79782456
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452187
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647918
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189
(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647931
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
CID 82338216

Frequently Asked Questions

What is the IUPAC name of 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile?
The IUPAC name of 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile (CID 18452161) is 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile is Cc1cc(C#N)cc(CN2C(=O)COc3ccc(C=O)cc32)c1.
What is the InChIKey of 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile?
The InChIKey is QCLJVZROVIALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-12-4-14(8-19)6-15(5-12)9-20-16-7-13(10-21)2-3-17(16)23-11-18(20)22/h2-7,10H,9,11H2,1H3.
What are the key properties of 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile?
3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile has a molecular weight of 306.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile is sourced from PubChem (CID 18452161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).