3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid

C12H12ClNO2 — CID 170464553

IUPAC3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C12H12ClNO2/c1-14-5-3-2-4-9-6-10(12(15)16)8-11(13)7-9/h6-8,14H,3,5H2,1H3,(H,15,16)
InChIKeyWAXFSPAHUZBBCD-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.00
Rot. Bonds3

About 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid

3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid (PubChem CID 170464553) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
PubChem CID170464553
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
SMILESCNCCC#Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C12H12ClNO2/c1-14-5-3-2-4-9-6-10(12(15)16)8-11(13)7-9/h6-8,14H,3,5H2,1H3,(H,15,16)
InChIKeyWAXFSPAHUZBBCD-UHFFFAOYSA-N
XLogP2.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid (CID 170464553) is 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid is CNCCC#Cc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
The InChIKey is WAXFSPAHUZBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-14-5-3-2-4-9-6-10(12(15)16)8-11(13)7-9/h6-8,14H,3,5H2,1H3,(H,15,16).
What are the key properties of 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid?
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid has a molecular weight of 237.69 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170464553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).