3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16ClNO3 — CID 2886294

IUPAC3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H16ClNO3/c1-8-11(17)3-2-4-12(8)18-15(19)13-9-5-6-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyDNSNXIZTHNIXQW-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.11
Rot. Bonds3

About 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2886294) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2886294
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C16H16ClNO3/c1-8-11(17)3-2-4-12(8)18-15(19)13-9-5-6-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyDNSNXIZTHNIXQW-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2886294) is 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1c(Cl)cccc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DNSNXIZTHNIXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-8-11(17)3-2-4-12(8)18-15(19)13-9-5-6-10(7-9)14(13)16(20)21/h2-6,9-10,13-14H,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 305.76 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2886294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).