4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H15BrN2O2 — CID 17495989

IUPAC4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2cccc(Br)c2)c2ccccc2O1
InChIInChI=1S/C16H15BrN2O2/c17-12-5-3-4-11(8-12)9-19-10-15(16(18)20)21-14-7-2-1-6-13(14)19/h1-8,15H,9-10H2,(H2,18,20)
InChIKeyGYPMBPGUPMFWIY-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.70
Rot. Bonds3

About 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17495989) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID17495989
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(Cc2cccc(Br)c2)c2ccccc2O1
InChIInChI=1S/C16H15BrN2O2/c17-12-5-3-4-11(8-12)9-19-10-15(16(18)20)21-14-7-2-1-6-13(14)19/h1-8,15H,9-10H2,(H2,18,20)
InChIKeyGYPMBPGUPMFWIY-UHFFFAOYSA-N
XLogP2.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17495989) is 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(Cc2cccc(Br)c2)c2ccccc2O1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GYPMBPGUPMFWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-12-5-3-4-11(8-12)9-19-10-15(16(18)20)21-14-7-2-1-6-13(14)19/h1-8,15H,9-10H2,(H2,18,20).
What are the key properties of 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 347.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17495989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).