3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H18ClNO3 — CID 4570967

IUPAC3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(Cl)c1
InChIInChI=1S/C17H18ClNO3/c1-8-5-9(2)15(12(18)6-8)19-16(20)13-10-3-4-11(7-10)14(13)17(21)22/h3-6,10-11,13-14H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDPABCMNVQRMZNR-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.42
Rot. Bonds3

About 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4570967) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4570967
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C)c(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(Cl)c1
InChIInChI=1S/C17H18ClNO3/c1-8-5-9(2)15(12(18)6-8)19-16(20)13-10-3-4-11(7-10)14(13)17(21)22/h3-6,10-11,13-14H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDPABCMNVQRMZNR-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,3R,4R)-3-[(2,4,6-trimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298179
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2S,3S,4R)-3-[(5-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390508
(1R,2R,3S,4R)-3-[(2,6-dimethyl-4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124794669
(1R,2S,3R,4R)-3-[(2,4-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152603
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
(1R,2S,3R,4R)-3-[(2-ethyl-6-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98298468
(1R,2R,3S,4R)-3-[(2-chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99782799
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714769
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4570967) is 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(C)c(NC(=O)C2C3C=CC(C3)C2C(=O)O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DPABCMNVQRMZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-8-5-9(2)15(12(18)6-8)19-16(20)13-10-3-4-11(7-10)14(13)17(21)22/h3-6,10-11,13-14H,7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 319.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,6-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4570967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).