3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid

C14H14ClNO4 — CID 43242074

IUPAC3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C14H14ClNO4/c1-8(4-13(17)18)16-14(19)10-5-9-6-11(15)2-3-12(9)20-7-10/h2-3,5-6,8H,4,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyXSDCGTRSRZQGEX-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.10
Rot. Bonds4

About 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid

3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid (PubChem CID 43242074) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
PubChem CID43242074
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIInChI=1S/C14H14ClNO4/c1-8(4-13(17)18)16-14(19)10-5-9-6-11(15)2-3-12(9)20-7-10/h2-3,5-6,8H,4,7H2,1H3,(H,16,19)(H,17,18)
InChIKeyXSDCGTRSRZQGEX-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2H-chromene-3-carbonylamino)butanoic acid
CID 119220849
N-(1-amino-1-oxopropan-2-yl)-6-chloro-2H-chromene-3-carboxamide
CID 47014819
(2S)-2-[(6-chloro-2H-chromene-3-carbonyl)amino]pentanoic acid
CID 107563784
6-chloro-N-[(2S)-2-hydroxypropyl]-2H-chromene-3-carboxamide
CID 83059499
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)amino]acetate
CID 43408847
6-chloro-N-[2-(methylamino)ethyl]-2H-chromene-3-carboxamide
CID 119504069
6-chloro-N-ethoxy-2H-chromene-3-carboxamide
CID 60700765
N-(2-bromoprop-2-enyl)-6-chloro-2H-chromene-3-carboxamide
CID 115594500
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
6-chloro-N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-2H-chromene-3-carboxamide
CID 60532279
6-chloro-N-(2,3-dihydroxypropyl)-2H-chromene-3-carboxamide
CID 66177068
6-chloro-N-[1-(hydroxymethyl)cyclobutyl]-2H-chromene-3-carboxamide
CID 115878601

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid (CID 43242074) is 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)C1=Cc2cc(Cl)ccc2OC1.
What is the InChIKey of 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid?
The InChIKey is XSDCGTRSRZQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-8(4-13(17)18)16-14(19)10-5-9-6-11(15)2-3-12(9)20-7-10/h2-3,5-6,8H,4,7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid?
3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid has a molecular weight of 295.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2H-chromene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43242074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).