3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H11NO3 — CID 2732382

IUPAC3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C9H11NO3/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H2,10,11)(H,12,13)
InChIKeyJVBMCNHIFPWAOF-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.01
Rot. Bonds2

About 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2732382) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2732382
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C9H11NO3/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H2,10,11)(H,12,13)
InChIKeyJVBMCNHIFPWAOF-UHFFFAOYSA-N
XLogP-0.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
6-Carbamoylcyclohex-2-ene-1-carboxylic acid
CID 18622586
N-Hydroxy-5-norbornene-2,3-dicarboxylic acid imide
CID 71304563
3-(Trifluoromethylsulfonylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 155170720
3-[(Allylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 300675
3-(Hydrazinecarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129926243
Endo-(1r,2r,3s,4s)-3-amino-5-bicyclo[2.2.1]heptene-2-carboxylic acid
CID 129724496
methyl (1S,2R,3S,4R)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130902061
3-(2,2,2-Trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82706278
(2R,3S)-3-(2,2,2-trifluoroethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 105640650
3-[(Hexylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2827340

Frequently Asked Questions

What is the IUPAC name of 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2732382) is 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JVBMCNHIFPWAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H2,10,11)(H,12,13).
What are the key properties of 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2732382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).