(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid

C16H16BrNO4 — CID 120694172

IUPAC(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1=Cc2cc(Br)ccc2OC1)C(=O)O
InChIInChI=1S/C16H16BrNO4/c1-2-3-4-13(16(20)21)18-15(19)11-7-10-8-12(17)5-6-14(10)22-9-11/h2-3,5-8,13H,4,9H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyFGLDMGXWPGAMIQ-NSCUHMNNSA-N
MW366.21 g/mol
LogP2.76
Rot. Bonds5

About (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid

(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid (PubChem CID 120694172) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
PubChem CID120694172
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C1=Cc2cc(Br)ccc2OC1)C(=O)O
InChIInChI=1S/C16H16BrNO4/c1-2-3-4-13(16(20)21)18-15(19)11-7-10-8-12(17)5-6-14(10)22-9-11/h2-3,5-8,13H,4,9H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyFGLDMGXWPGAMIQ-NSCUHMNNSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-bromo-2H-chromene-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357667
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120693211
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(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
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
6-bromo-N-(2-bromoprop-2-enyl)-2H-chromene-3-carboxamide
CID 113227499
6-bromo-N-[(3-methyloxetan-3-yl)methyl]-2H-chromene-3-carboxamide
CID 78957328
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428
6-bromo-N-(1-hydroxypropan-2-yl)-N-methyl-2H-chromene-3-carboxamide
CID 112548223
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
CID 120693306

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid (CID 120694172) is (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C1=Cc2cc(Br)ccc2OC1)C(=O)O.
What is the InChIKey of (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
The InChIKey is FGLDMGXWPGAMIQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-2-3-4-13(16(20)21)18-15(19)11-7-10-8-12(17)5-6-14(10)22-9-11/h2-3,5-8,13H,4,9H2,1H3,(H,18,19)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid has a molecular weight of 366.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(6-bromo-2H-chromene-3-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).