4-amino-3-(4-chlorobut-1-ynyl)benzoic acid

C11H10ClNO2 — CID 170468156

IUPAC4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1C#CCCCl
InChIInChI=1S/C11H10ClNO2/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h4-5,7H,2,6,13H2,(H,14,15)
InChIKeyIUVHPPYLAGBRKV-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.95
Rot. Bonds2

About 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid

4-amino-3-(4-chlorobut-1-ynyl)benzoic acid (PubChem CID 170468156) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
PubChem CID170468156
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
SMILESNc1ccc(C(=O)O)cc1C#CCCCl
InChIInChI=1S/C11H10ClNO2/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h4-5,7H,2,6,13H2,(H,14,15)
InChIKeyIUVHPPYLAGBRKV-UHFFFAOYSA-N
XLogP1.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-(4-chlorobut-1-ynyl)aniline
CID 170468344
2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
4-amino-3-ethynylbenzoic acid
CID 55265470
3-amino-4-(4-chlorobut-1-ynyl)phenol
CID 170467549
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 143783959
3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid
CID 170475243
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
4-hex-1-ynyl-3-methoxybenzoic acid
CID 68567849

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid?
The IUPAC name of 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid (CID 170468156) is 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid?
The canonical SMILES for 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid is Nc1ccc(C(=O)O)cc1C#CCCCl.
What is the InChIKey of 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid?
The InChIKey is IUVHPPYLAGBRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-6-2-1-3-8-7-9(11(14)15)4-5-10(8)13/h4-5,7H,2,6,13H2,(H,14,15).
What are the key properties of 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid?
4-amino-3-(4-chlorobut-1-ynyl)benzoic acid has a molecular weight of 223.66 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chlorobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170468156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).