3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid

C10H7Cl2NO3 — CID 134109892

IUPAC3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(Cl)=C/Cl
InChIInChI=1S/C10H7Cl2NO3/c11-5-8(12)9(14)13-7-3-1-2-6(4-7)10(15)16/h1-5H,(H,13,14)(H,15,16)/b8-5-
InChIKeyGDKDBKFDYGZLHP-YVMONPNESA-N
MW260.08 g/mol
LogP2.64
Rot. Bonds3

About 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid

3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid (PubChem CID 134109892) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid
PubChem CID134109892
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(Cl)=C/Cl
InChIInChI=1S/C10H7Cl2NO3/c11-5-8(12)9(14)13-7-3-1-2-6(4-7)10(15)16/h1-5H,(H,13,14)(H,15,16)/b8-5-
InChIKeyGDKDBKFDYGZLHP-YVMONPNESA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid (CID 134109892) is 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)/C(Cl)=C/Cl.
What is the InChIKey of 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid?
The InChIKey is GDKDBKFDYGZLHP-YVMONPNESA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-5-8(12)9(14)13-7-3-1-2-6(4-7)10(15)16/h1-5H,(H,13,14)(H,15,16)/b8-5-.
What are the key properties of 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid has a molecular weight of 260.08 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 134109892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).