2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid

C15H16BrNO4 — CID 79790711

IUPAC2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1cc(=O)oc2cc(Br)ccc12)C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-3-15(2,14(19)20)17-8-9-6-13(18)21-12-7-10(16)4-5-11(9)12/h4-7,17H,3,8H2,1-2H3,(H,19,20)
InChIKeyFXOHUWKDIRUJQQ-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.90
Rot. Bonds5

About 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid

2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid (PubChem CID 79790711) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
PubChem CID79790711
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1cc(=O)oc2cc(Br)ccc12)C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-3-15(2,14(19)20)17-8-9-6-13(18)21-12-7-10(16)4-5-11(9)12/h4-7,17H,3,8H2,1-2H3,(H,19,20)
InChIKeyFXOHUWKDIRUJQQ-UHFFFAOYSA-N
XLogP2.90
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878
7-bromo-4-pentylchromen-2-one
CID 87859021
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
2-[(2-bromophenyl)methylamino]-2-methylbutanoic acid
CID 78971162
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
7-bromo-4-[[2-hydroxyethyl(propyl)amino]methyl]chromen-2-one
CID 60692198
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
CID 79646049
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid (CID 79790711) is 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid is CCC(C)(NCc1cc(=O)oc2cc(Br)ccc12)C(=O)O.
What is the InChIKey of 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid?
The InChIKey is FXOHUWKDIRUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-3-15(2,14(19)20)17-8-9-6-13(18)21-12-7-10(16)4-5-11(9)12/h4-7,17H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid?
2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79790711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).