3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H16ClNO3 — CID 6468424

IUPAC3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO3/c17-12-3-1-2-9(6-12)8-18-15(19)13-10-4-5-11(7-10)14(13)16(20)21/h1-6,10-11,13-14H,7-8H2,(H,18,19)(H,20,21)
InChIKeyXVVWNLCXRSGHSB-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.48
Rot. Bonds4

About 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6468424) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6468424
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO3/c17-12-3-1-2-9(6-12)8-18-15(19)13-10-4-5-11(7-10)14(13)16(20)21/h1-6,10-11,13-14H,7-8H2,(H,18,19)(H,20,21)
InChIKeyXVVWNLCXRSGHSB-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.48
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-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6468424) is 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XVVWNLCXRSGHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c17-12-3-1-2-9(6-12)8-18-15(19)13-10-4-5-11(7-10)14(13)16(20)21/h1-6,10-11,13-14H,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 305.76 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6468424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).