(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid

C9H11NO3 — CID 123608731

IUPAC(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid
SMILESO=CC1C2C=CC(C2)C1NC(=O)O
InChIInChI=1S/C9H11NO3/c11-4-7-5-1-2-6(3-5)8(7)10-9(12)13/h1-2,4-8,10H,3H2,(H,12,13)
InChIKeyNOYDJLDPADGOOX-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.64
Rot. Bonds2

About (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid

(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid (PubChem CID 123608731) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid.

Molecular Properties

Compound Name(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid
PubChem CID123608731
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid
SMILESO=CC1C2C=CC(C2)C1NC(=O)O
InChIInChI=1S/C9H11NO3/c11-4-7-5-1-2-6(3-5)8(7)10-9(12)13/h1-2,4-8,10H,3H2,(H,12,13)
InChIKeyNOYDJLDPADGOOX-UHFFFAOYSA-N
XLogP0.64
TPSA66.40 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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarbaldehyde
CID 152840581
3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22620607
methyl (1S,2R,3S,4R)-3-formylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15699518
(2S,3R)-3-ethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 130985593
(3-formylcyclobutyl)carbamic acid
CID 134347794
(1S,2S,3S,4R)-3-cyclohexylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 102321834
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345397
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
[(1S,4R)-4-aminocyclopent-2-en-1-yl]carbamic acid
CID 67632983
[3-(methylamino)cyclobutyl]carbamic acid
CID 90355719
2-[3-(2-oxoethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 59748043

Frequently Asked Questions

What is the IUPAC name of (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid?
The IUPAC name of (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid (CID 123608731) is (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid.
What is the SMILES notation for (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid?
The canonical SMILES for (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid is O=CC1C2C=CC(C2)C1NC(=O)O.
What is the InChIKey of (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid?
The InChIKey is NOYDJLDPADGOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-4-7-5-1-2-6(3-5)8(7)10-9(12)13/h1-2,4-8,10H,3H2,(H,12,13).
What are the key properties of (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid?
(3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid has a molecular weight of 181.19 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-2-bicyclo[2.2.1]hept-5-enyl)carbamic acid is sourced from PubChem (CID 123608731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).