3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile

C16H16N4 — CID 62220395

IUPAC3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile
SMILESC=CCn1c(C2CC2)nc(-c2cccc(C#N)c2)c1N
InChIInChI=1S/C16H16N4/c1-2-8-20-15(18)14(19-16(20)12-6-7-12)13-5-3-4-11(9-13)10-17/h2-5,9,12H,1,6-8,18H2
InChIKeyHFJHKEXNGHYTLH-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.07
Rot. Bonds4

About 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile

3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile (PubChem CID 62220395) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile
PubChem CID62220395
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile
SMILESC=CCn1c(C2CC2)nc(-c2cccc(C#N)c2)c1N
InChIInChI=1S/C16H16N4/c1-2-8-20-15(18)14(19-16(20)12-6-7-12)13-5-3-4-11(9-13)10-17/h2-5,9,12H,1,6-8,18H2
InChIKeyHFJHKEXNGHYTLH-UHFFFAOYSA-N
XLogP3.07
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-3-prop-2-enyl-5-pyridin-3-ylimidazol-4-amine
CID 62220582
2-cyclopropyl-5-(4-methylphenyl)-3-prop-2-enylimidazol-4-amine
CID 62220393
2-cyclopropyl-3-prop-2-enyl-5-(3,4,5-trifluorophenyl)imidazol-4-amine
CID 63050184
5-(3-cyclopropylphenyl)-2-methyl-3-prop-2-enylimidazol-4-amine
CID 79980442
2-cyclopropyl-5-(2-methylphenyl)-3-prop-2-enylimidazol-4-amine
CID 55048790
2-cyclopropyl-5-(3-methoxyphenyl)-3-prop-2-ynylimidazol-4-amine
CID 62218804
4-(5-amino-1-butyl-2-cyclopropylimidazol-4-yl)benzonitrile
CID 62220577
3-(5-amino-1-butyl-2-methylimidazol-4-yl)benzonitrile
CID 62226177
4-(1,5-diamino-2-cyclopropylimidazol-4-yl)benzonitrile
CID 62483808
2-cyclopropyl-5-(3,4-difluorophenyl)-3-ethylimidazol-4-amine
CID 62220925
5-cyclohexyl-2-cyclopropyl-3-prop-2-enylimidazol-4-amine
CID 62219496
2-cyclopropyl-3-prop-2-enyl-5-(3-propylimidazol-4-yl)imidazol-4-amine
CID 66131946

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile?
The IUPAC name of 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile (CID 62220395) is 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile?
The canonical SMILES for 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile is C=CCn1c(C2CC2)nc(-c2cccc(C#N)c2)c1N.
What is the InChIKey of 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile?
The InChIKey is HFJHKEXNGHYTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-2-8-20-15(18)14(19-16(20)12-6-7-12)13-5-3-4-11(9-13)10-17/h2-5,9,12H,1,6-8,18H2.
What are the key properties of 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile?
3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-cyclopropyl-1-prop-2-enylimidazol-4-yl)benzonitrile is sourced from PubChem (CID 62220395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).