2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid

C15H14BrNO4 — CID 79264548

IUPAC2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C15H14BrNO4/c1-2-5-17(8-14(18)19)15(20)11-6-10-7-12(16)3-4-13(10)21-9-11/h2-4,6-7H,1,5,8-9H2,(H,18,19)
InChIKeyLOSHSXBQXMPGPA-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.32
Rot. Bonds5

About 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid

2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79264548) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79264548
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C15H14BrNO4/c1-2-5-17(8-14(18)19)15(20)11-6-10-7-12(16)3-4-13(10)21-9-11/h2-4,6-7H,1,5,8-9H2,(H,18,19)
InChIKeyLOSHSXBQXMPGPA-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-hydroxybenzoyl)-prop-2-enylamino]acetic acid
CID 107729428
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
6-bromo-N-(2-bromoprop-2-enyl)-2H-chromene-3-carboxamide
CID 113227499
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
CID 112548223
2-[(3-bromobenzoyl)-prop-2-enylamino]acetic acid
CID 79263284
2-[(6-chloro-2H-chromene-3-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346798
(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834199
2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357667
2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid
CID 122039947
2-[(4-bromo-3-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 81290807
2-[(2-bromo-5-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 106703905
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid (CID 79264548) is 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is LOSHSXBQXMPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-2-5-17(8-14(18)19)15(20)11-6-10-7-12(16)3-4-13(10)21-9-11/h2-4,6-7H,1,5,8-9H2,(H,18,19).
What are the key properties of 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid?
2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 352.18 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2H-chromene-3-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).