N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C16H15BrN2O2 — CID 107583524

IUPACN-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2CNc3ccccc3O2)c1
InChIInChI=1S/C16H15BrN2O2/c1-10-6-11(17)8-12(7-10)19-16(20)15-9-18-13-4-2-3-5-14(13)21-15/h2-8,15,18H,9H2,1H3,(H,19,20)
InChIKeyCWHIACDTPYBNTC-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.57
Rot. Bonds2

About N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 107583524) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID107583524
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC NameN-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2CNc3ccccc3O2)c1
InChIInChI=1S/C16H15BrN2O2/c1-10-6-11(17)8-12(7-10)19-16(20)15-9-18-13-4-2-3-5-14(13)21-15/h2-8,15,18H,9H2,1H3,(H,19,20)
InChIKeyCWHIACDTPYBNTC-UHFFFAOYSA-N
XLogP3.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24694997
N-(3,5-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43100505
N-(2-methyl-4-pyridinyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79240195
N-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 107701393
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 62811648
N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43540252
N-(2,5-dimethylpyrrol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 79107400
N-(2-ethylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24701248
N-(2-chloro-6-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 66256274
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
N-pyridazin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 116786757
N-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43500038

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 107583524) is N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1cc(Br)cc(NC(=O)C2CNc3ccccc3O2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is CWHIACDTPYBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-10-6-11(17)8-12(7-10)19-16(20)15-9-18-13-4-2-3-5-14(13)21-15/h2-8,15,18H,9H2,1H3,(H,19,20).
What are the key properties of N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 347.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 107583524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).