2-(2-amino-5-chlorophenyl)hept-5-ynoic acid

C13H14ClNO2 — CID 106988150

IUPAC2-(2-amino-5-chlorophenyl)hept-5-ynoic acid
SMILESCC#CCCC(C(=O)O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H14ClNO2/c1-2-3-4-5-10(13(16)17)11-8-9(14)6-7-12(11)15/h6-8,10H,4-5,15H2,1H3,(H,16,17)
InChIKeyZDYREPFQBQOFBC-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.89
Rot. Bonds4

About 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid

2-(2-amino-5-chlorophenyl)hept-5-ynoic acid (PubChem CID 106988150) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid.

Molecular Properties

Compound Name2-(2-amino-5-chlorophenyl)hept-5-ynoic acid
PubChem CID106988150
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-(2-amino-5-chlorophenyl)hept-5-ynoic acid
SMILESCC#CCCC(C(=O)O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H14ClNO2/c1-2-3-4-5-10(13(16)17)11-8-9(14)6-7-12(11)15/h6-8,10H,4-5,15H2,1H3,(H,16,17)
InChIKeyZDYREPFQBQOFBC-UHFFFAOYSA-N
XLogP2.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid
CID 106988161
1-(2-bromo-4-chlorophenyl)hex-4-yn-1-ol
CID 104809657
methyl 2-amino-2-(2-amino-5-chlorophenyl)acetate
CID 130061350
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
CID 114030253
2-(2-amino-5-chlorophenyl)-2-(4,4-dimethylcyclohexyl)acetic acid
CID 106987726
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171265300
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid?
The IUPAC name of 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid (CID 106988150) is 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid.
What is the SMILES notation for 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid?
The canonical SMILES for 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid is CC#CCCC(C(=O)O)c1cc(Cl)ccc1N.
What is the InChIKey of 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid?
The InChIKey is ZDYREPFQBQOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-3-4-5-10(13(16)17)11-8-9(14)6-7-12(11)15/h6-8,10H,4-5,15H2,1H3,(H,16,17).
What are the key properties of 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid?
2-(2-amino-5-chlorophenyl)hept-5-ynoic acid has a molecular weight of 251.71 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-chlorophenyl)hept-5-ynoic acid is sourced from PubChem (CID 106988150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).