3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H21NO3 — CID 3104488

IUPAC3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)=C1C2C=CC1C(C(=O)Nc1cccc(C)c1)C2C(=O)O
InChIInChI=1S/C19H21NO3/c1-10(2)15-13-7-8-14(15)17(19(22)23)16(13)18(21)20-12-6-4-5-11(3)9-12/h4-9,13-14,16-17H,1-3H3,(H,20,21)(H,22,23)
InChIKeyFFQJOTRBYKJZOZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.40
Rot. Bonds3

About 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3104488) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3104488
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)=C1C2C=CC1C(C(=O)Nc1cccc(C)c1)C2C(=O)O
InChIInChI=1S/C19H21NO3/c1-10(2)15-13-7-8-14(15)17(19(22)23)16(13)18(21)20-12-6-4-5-11(3)9-12/h4-9,13-14,16-17H,1-3H3,(H,20,21)(H,22,23)
InChIKeyFFQJOTRBYKJZOZ-UHFFFAOYSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.40
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-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3104488) is 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)=C1C2C=CC1C(C(=O)Nc1cccc(C)c1)C2C(=O)O.
What is the InChIKey of 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FFQJOTRBYKJZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-10(2)15-13-7-8-14(15)17(19(22)23)16(13)18(21)20-12-6-4-5-11(3)9-12/h4-9,13-14,16-17H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3104488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).