(4-pentylimidazol-2-ylidene)methanone

C9H12N2O — CID 87383361

IUPAC(4-pentylimidazol-2-ylidene)methanone
SMILESCCCCCC1=NC(=C=O)N=C1
InChIInChI=1S/C9H12N2O/c1-2-3-4-5-8-6-10-9(7-12)11-8/h6H,2-5H2,1H3
InChIKeyFWJCXWPKSAZXQZ-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.77
Rot. Bonds4

About (4-pentylimidazol-2-ylidene)methanone

(4-pentylimidazol-2-ylidene)methanone (PubChem CID 87383361) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (4-pentylimidazol-2-ylidene)methanone.

Molecular Properties

Compound Name(4-pentylimidazol-2-ylidene)methanone
PubChem CID87383361
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(4-pentylimidazol-2-ylidene)methanone
SMILESCCCCCC1=NC(=C=O)N=C1
InChIInChI=1S/C9H12N2O/c1-2-3-4-5-8-6-10-9(7-12)11-8/h6H,2-5H2,1H3
InChIKeyFWJCXWPKSAZXQZ-UHFFFAOYSA-N
XLogP1.77
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentylimidazol-2-one
CID 68863612
4-undecylimidazol-2-one
CID 154200859
(5-decylthiophen-2-yl)-trimethylstannane
CID 140863319
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
4-undecylthiadiazole
CID 146168283
5-nonyl-2H-pyrrole
CID 67015272
decylbenzene;isocyanic acid
CID 172798735
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
3,4-didecylthiophene
CID 21200004
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,5-diheptylthiophene
CID 607114
hexadecane;isocyanic acid
CID 159966047

Frequently Asked Questions

What is the IUPAC name of (4-pentylimidazol-2-ylidene)methanone?
The IUPAC name of (4-pentylimidazol-2-ylidene)methanone (CID 87383361) is (4-pentylimidazol-2-ylidene)methanone.
What is the SMILES notation for (4-pentylimidazol-2-ylidene)methanone?
The canonical SMILES for (4-pentylimidazol-2-ylidene)methanone is CCCCCC1=NC(=C=O)N=C1.
What is the InChIKey of (4-pentylimidazol-2-ylidene)methanone?
The InChIKey is FWJCXWPKSAZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-3-4-5-8-6-10-9(7-12)11-8/h6H,2-5H2,1H3.
What are the key properties of (4-pentylimidazol-2-ylidene)methanone?
(4-pentylimidazol-2-ylidene)methanone has a molecular weight of 164.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylimidazol-2-ylidene)methanone is sourced from PubChem (CID 87383361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).