3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H16N2O4 — CID 56809692

IUPAC3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#CCOc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C17H16N2O4/c18-7-8-23-13-5-3-12(4-6-13)19-16(20)14-10-1-2-11(9-10)15(14)17(21)22/h1-6,10-11,14-15H,8-9H2,(H,19,20)(H,21,22)
InChIKeyFYGFNOGUPOXTPG-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.05
Rot. Bonds5

About 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 56809692) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID56809692
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#CCOc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C17H16N2O4/c18-7-8-23-13-5-3-12(4-6-13)19-16(20)14-10-1-2-11(9-10)15(14)17(21)22/h1-6,10-11,14-15H,8-9H2,(H,19,20)(H,21,22)
InChIKeyFYGFNOGUPOXTPG-UHFFFAOYSA-N
XLogP2.05
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
3-[(4-thiocyanatophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42930476
N-[4-(cyanomethoxy)phenyl]cyclooctanecarboxamide
CID 65018856
(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
(1R,2S,3R,4R)-3-[[4-(diethylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274123
N-[4-(cyanomethoxy)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319304
(2R,3S)-3-(pyridin-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091831
(1R,2S,3R,4R)-3-[[4-[methoxycarbonyl(methyl)amino]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98472801
(1R,2S,3R,4S)-2-N,3-N-diphenylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 11897377
(1R,2S,3S,4R)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555464
(1R,2S,3R,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905228

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 56809692) is 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is N#CCOc1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FYGFNOGUPOXTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-7-8-23-13-5-3-12(4-6-13)19-16(20)14-10-1-2-11(9-10)15(14)17(21)22/h1-6,10-11,14-15H,8-9H2,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethoxy)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 56809692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).