(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile

C10H14N4 — CID 10103994

IUPAC(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile
SMILESCCC/C(C#N)=C(\N)c1cncn1C
InChIInChI=1S/C10H14N4/c1-3-4-8(5-11)10(12)9-6-13-7-14(9)2/h6-7H,3-4,12H2,1-2H3/b10-8+
InChIKeyXTFIOVHHSRJJTO-CSKARUKUSA-N
MW190.25 g/mol
LogP1.41
Rot. Bonds3

About (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile

(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile (PubChem CID 10103994) has the molecular formula C10H14N4 and a molecular weight of 190.25 g/mol. Its IUPAC name is (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile
PubChem CID10103994
Molecular FormulaC10H14N4
Molecular Weight190.25 g/mol
Exact Mass190.12
IUPAC Name(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile
SMILESCCC/C(C#N)=C(\N)c1cncn1C
InChIInChI=1S/C10H14N4/c1-3-4-8(5-11)10(12)9-6-13-7-14(9)2/h6-7H,3-4,12H2,1-2H3/b10-8+
InChIKeyXTFIOVHHSRJJTO-CSKARUKUSA-N
XLogP1.41
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile?
The IUPAC name of (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile (CID 10103994) is (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile.
What is the SMILES notation for (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile?
The canonical SMILES for (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile is CCC/C(C#N)=C(\N)c1cncn1C.
What is the InChIKey of (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile?
The InChIKey is XTFIOVHHSRJJTO-CSKARUKUSA-N. The full InChI is InChI=1S/C10H14N4/c1-3-4-8(5-11)10(12)9-6-13-7-14(9)2/h6-7H,3-4,12H2,1-2H3/b10-8+.
What are the key properties of (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile?
(2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile has a molecular weight of 190.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino-(3-methylimidazol-4-yl)methylidene]pentanenitrile is sourced from PubChem (CID 10103994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).