7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one

C17H14BrNO2 — CID 134836118

IUPAC7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3ccccc3Br)ccc12
InChIInChI=1S/C17H14BrNO2/c1-11-8-17(20)21-16-9-13(6-7-14(11)16)19-10-12-4-2-3-5-15(12)18/h2-9,19H,10H2,1H3
InChIKeyGHRZGLDHJKWHCL-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.48
Rot. Bonds3

About 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one

7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one (PubChem CID 134836118) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one
PubChem CID134836118
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(NCc3ccccc3Br)ccc12
InChIInChI=1S/C17H14BrNO2/c1-11-8-17(20)21-16-9-13(6-7-14(11)16)19-10-12-4-2-3-5-15(12)18/h2-9,19H,10H2,1H3
InChIKeyGHRZGLDHJKWHCL-UHFFFAOYSA-N
XLogP4.48
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one?
The IUPAC name of 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one (CID 134836118) is 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(NCc3ccccc3Br)ccc12.
What is the InChIKey of 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one?
The InChIKey is GHRZGLDHJKWHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c1-11-8-17(20)21-16-9-13(6-7-14(11)16)19-10-12-4-2-3-5-15(12)18/h2-9,19H,10H2,1H3.
What are the key properties of 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one?
7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one has a molecular weight of 344.21 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methylamino]-4-methylchromen-2-one is sourced from PubChem (CID 134836118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).