4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C16H14ClNO3 — CID 59367840

IUPAC4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C16H14ClNO3/c17-12-6-7-14-13(8-12)18(10-15(21-14)16(19)20)9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeySCFBFGRRFAQTOI-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.19
Rot. Bonds3

About 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 59367840) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID59367840
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C16H14ClNO3/c17-12-6-7-14-13(8-12)18(10-15(21-14)16(19)20)9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20)
InChIKeySCFBFGRRFAQTOI-UHFFFAOYSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
CID 139990417
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-acetyl-4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118169333
methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
CID 75511027
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
1-benzyl-5-chloro-2,3-dihydroindol-3-amine
CID 45043255
(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)carbamic acid
CID 66757512
ethyl (2S)-4-benzyl-7-formyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162812263
(2R)-N,N-dibenzyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490289

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 59367840) is 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is SCFBFGRRFAQTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-12-6-7-14-13(8-12)18(10-15(21-14)16(19)20)9-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,19,20).
What are the key properties of 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 303.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 59367840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).