2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid

C11H12ClNO2 — CID 135564271

IUPAC2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid
SMILESC/C(Cl)=C/CNc1ccccc1C(=O)O
InChIInChI=1S/C11H12ClNO2/c1-8(12)6-7-13-10-5-3-2-4-9(10)11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b8-6-
InChIKeyIMQKXKXVEHJRRK-VURMDHGXSA-N
MW225.68 g/mol
LogP2.94
Rot. Bonds4

About 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid

2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid (PubChem CID 135564271) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid
PubChem CID135564271
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid
SMILESC/C(Cl)=C/CNc1ccccc1C(=O)O
InChIInChI=1S/C11H12ClNO2/c1-8(12)6-7-13-10-5-3-2-4-9(10)11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b8-6-
InChIKeyIMQKXKXVEHJRRK-VURMDHGXSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
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2-[[2-(ethylamino)benzoyl]amino]benzoic acid
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2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoic acid
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(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
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2-[(4-methylsulfonylphenyl)methylamino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid (CID 135564271) is 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid is C/C(Cl)=C/CNc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid?
The InChIKey is IMQKXKXVEHJRRK-VURMDHGXSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8(12)6-7-13-10-5-3-2-4-9(10)11(14)15/h2-6,13H,7H2,1H3,(H,14,15)/b8-6-.
What are the key properties of 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid?
2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid has a molecular weight of 225.68 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-chlorobut-2-enyl]amino]benzoic acid is sourced from PubChem (CID 135564271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).