4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

C18H16BrNO3 — CID 18452316

IUPAC4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2ccc(C=O)cc2N(Cc2ccc(CBr)cc2)C1=O
InChIInChI=1S/C18H16BrNO3/c1-12-18(22)20(10-14-4-2-13(9-19)3-5-14)16-8-15(11-21)6-7-17(16)23-12/h2-8,11-12H,9-10H2,1H3
InChIKeyXFTVNTHWPKLPKW-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.71
Rot. Bonds4

About 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 18452316) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID18452316
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2ccc(C=O)cc2N(Cc2ccc(CBr)cc2)C1=O
InChIInChI=1S/C18H16BrNO3/c1-12-18(22)20(10-14-4-2-13(9-19)3-5-14)16-8-15(11-21)6-7-17(16)23-12/h2-8,11-12H,9-10H2,1H3
InChIKeyXFTVNTHWPKLPKW-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82025240
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 126473442
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411104
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627
(4-benzyl-6-bromo-2-methyl-3-oxo-1,4-benzoxazin-7-yl)-methylazanium
CID 170748694

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 18452316) is 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is CC1Oc2ccc(C=O)cc2N(Cc2ccc(CBr)cc2)C1=O.
What is the InChIKey of 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is XFTVNTHWPKLPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-12-18(22)20(10-14-4-2-13(9-19)3-5-14)16-8-15(11-21)6-7-17(16)23-12/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 374.23 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 18452316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).