2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C14H11Cl4NO3 — CID 1015545

IUPAC2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESC=CCN(CC=C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C14H11Cl4NO3/c1-3-5-19(6-4-2)13(20)7-8(14(21)22)10(16)12(18)11(17)9(7)15/h3-4H,1-2,5-6H2,(H,21,22)
InChIKeyWDPJROPOSNKZOQ-UHFFFAOYSA-N
MW383.06 g/mol
LogP4.81
Rot. Bonds6

About 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 1015545) has the molecular formula C14H11Cl4NO3 and a molecular weight of 383.06 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID1015545
Molecular FormulaC14H11Cl4NO3
Molecular Weight383.06 g/mol
Exact Mass380.95
IUPAC Name2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESC=CCN(CC=C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C14H11Cl4NO3/c1-3-5-19(6-4-2)13(20)7-8(14(21)22)10(16)12(18)11(17)9(7)15/h3-4H,1-2,5-6H2,(H,21,22)
InChIKeyWDPJROPOSNKZOQ-UHFFFAOYSA-N
XLogP4.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.06
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 1015545) is 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is C=CCN(CC=C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is WDPJROPOSNKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl4NO3/c1-3-5-19(6-4-2)13(20)7-8(14(21)22)10(16)12(18)11(17)9(7)15/h3-4H,1-2,5-6H2,(H,21,22).
What are the key properties of 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 383.06 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 1015545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).