2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde

C12H15NO3 — CID 163829448

IUPAC2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde
SMILESCC1(N=O)C=C2CCCC(C(=O)C=O)(C2)C1
InChIInChI=1S/C12H15NO3/c1-11(13-16)5-9-3-2-4-12(6-9,8-11)10(15)7-14/h5,7H,2-4,6,8H2,1H3
InChIKeyOCKOEYNYWLIAIT-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.17
Rot. Bonds3

About 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde

2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde (PubChem CID 163829448) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde
PubChem CID163829448
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde
SMILESCC1(N=O)C=C2CCCC(C(=O)C=O)(C2)C1
InChIInChI=1S/C12H15NO3/c1-11(13-16)5-9-3-2-4-12(6-9,8-11)10(15)7-14/h5,7H,2-4,6,8H2,1H3
InChIKeyOCKOEYNYWLIAIT-UHFFFAOYSA-N
XLogP2.17
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylbicyclo[3.3.1]non-4-ene-1,3-diol
CID 123281164
5-(2,2-difluoro-2-sulfoethoxy)carbonyl-3-methylbicyclo[3.3.1]non-1-ene-3-carboxylic acid
CID 166689809
(2S)-2-amino-2-(3-hydroxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)acetic acid
CID 154471118
4-(3,3-dimethylcyclohexen-1-yl)but-3-enal
CID 123217581
5-methyl-3-oxobicyclo[3.3.1]nonane-1-carbonyl chloride
CID 45081241
3-[(3-methoxy-3-methyl-1-bicyclo[3.3.1]non-4-enyl)methoxymethyl]cyclohexa-2,4-diene-1-carbaldehyde
CID 170147078
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
1-(6-methylspiro[3,4-dihydro-2H-benzo[7]annulene-1,1'-cyclopropane]-6-yl)ethanone
CID 142003178
1-methyl-3-oxocyclohexane-1-carbaldehyde
CID 13394827
2-(4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl)-2-oxoacetaldehyde
CID 88813544
(6-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl) 2-methylprop-2-enoate
CID 89397792

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde (CID 163829448) is 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde is CC1(N=O)C=C2CCCC(C(=O)C=O)(C2)C1.
What is the InChIKey of 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde?
The InChIKey is OCKOEYNYWLIAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-11(13-16)5-9-3-2-4-12(6-9,8-11)10(15)7-14/h5,7H,2-4,6,8H2,1H3.
What are the key properties of 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde?
2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde has a molecular weight of 221.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3-nitroso-1-bicyclo[3.3.1]non-4-enyl)-2-oxoacetaldehyde is sourced from PubChem (CID 163829448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).