3,5-dichloro-2-(prop-2-enoylamino)benzoic acid

C10H7Cl2NO3 — CID 43153770

IUPAC3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H7Cl2NO3/c1-2-8(14)13-9-6(10(15)16)3-5(11)4-7(9)12/h2-4H,1H2,(H,13,14)(H,15,16)
InChIKeyFIVUGSAIBVREFX-UHFFFAOYSA-N
MW260.08 g/mol
LogP2.82
Rot. Bonds3

About 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid

3,5-dichloro-2-(prop-2-enoylamino)benzoic acid (PubChem CID 43153770) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
PubChem CID43153770
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H7Cl2NO3/c1-2-8(14)13-9-6(10(15)16)3-5(11)4-7(9)12/h2-4H,1H2,(H,13,14)(H,15,16)
InChIKeyFIVUGSAIBVREFX-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid (CID 43153770) is 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is FIVUGSAIBVREFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c1-2-8(14)13-9-6(10(15)16)3-5(11)4-7(9)12/h2-4H,1H2,(H,13,14)(H,15,16).
What are the key properties of 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid?
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 260.08 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 43153770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).