2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid

C13H12BrNO5 — CID 43357667

IUPAC2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C13H12BrNO5/c14-9-1-2-11-7(4-9)3-8(6-20-11)12(17)15-10(5-16)13(18)19/h1-4,10,16H,5-6H2,(H,15,17)(H,18,19)
InChIKeyBVRHLVKEOAFHND-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.79
Rot. Bonds4

About 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid

2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 43357667) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID43357667
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)C1=Cc2cc(Br)ccc2OC1
InChIInChI=1S/C13H12BrNO5/c14-9-1-2-11-7(4-9)3-8(6-20-11)12(17)15-10(5-16)13(18)19/h1-4,10,16H,5-6H2,(H,15,17)(H,18,19)
InChIKeyBVRHLVKEOAFHND-UHFFFAOYSA-N
XLogP0.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120694172
(2S)-4-[(6-bromo-2H-chromene-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834199
(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]pentanoic acid
CID 107563784
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
CID 112548223
6-bromo-N-(2-bromoprop-2-enyl)-2H-chromene-3-carboxamide
CID 113227499
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 115353635
6-bromo-N-[1-(2-methoxyphenyl)ethyl]-2H-chromene-3-carboxamide
CID 24616218
6-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2H-chromene-3-carboxamide
CID 103801126
6-bromo-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2H-chromene-3-carboxamide
CID 75181389
6-bromo-N-[(3-methyloxetan-3-yl)methyl]-2H-chromene-3-carboxamide
CID 78957328
2-[(4-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 24690745
(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
CID 80747894

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid (CID 43357667) is 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)C1=Cc2cc(Br)ccc2OC1.
What is the InChIKey of 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is BVRHLVKEOAFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-9-1-2-11-7(4-9)3-8(6-20-11)12(17)15-10(5-16)13(18)19/h1-4,10,16H,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid?
2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 342.15 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43357667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).