4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

C16H13Cl2NO2 — CID 23411104

IUPAC4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H13Cl2NO2/c1-10-16(20)19(14-4-2-3-5-15(14)21-10)9-11-6-7-12(17)13(18)8-11/h2-8,10H,9H2,1H3
InChIKeyRCQQMXZTMSORPG-UHFFFAOYSA-N
MW322.19 g/mol
LogP4.31
Rot. Bonds2

About 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one

4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 23411104) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID23411104
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C16H13Cl2NO2/c1-10-16(20)19(14-4-2-3-5-15(14)21-10)9-11-6-7-12(17)13(18)8-11/h2-8,10H,9H2,1H3
InChIKeyRCQQMXZTMSORPG-UHFFFAOYSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
4-[(6-chloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 43332422
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
(2R)-2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-benzoxazin-3-one
CID 1431707
4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
CID 63885393
4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 106994088
1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
CID 3423830
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(2S)-4-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431627

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one (CID 23411104) is 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is RCQQMXZTMSORPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-10-16(20)19(14-4-2-3-5-15(14)21-10)9-11-6-7-12(17)13(18)8-11/h2-8,10H,9H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one?
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 322.19 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 23411104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).