2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile

C₁₄H₁₃BrN₄ — CID 66142443

About 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile

2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile (PubChem CID 66142443) has the molecular formula C₁₄H₁₃BrN₄ and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
• PubChem CID: 66142443
• Molecular Formula: C₁₄H₁₃BrN₄
• Molecular Weight: 317.19 g/mol
• Exact Mass: 316.03
• IUPAC Name: 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
• SMILES: N#CC(Nc1cccc(Br)c1)c1cncn1C1CC1
• InChI: InChI=1S/C14H13BrN4/c15-10-2-1-3-11(6-10)18-13(7-16)14-8-17-9-19(14)12-4-5-12/h1-3,6,8-9,12-13,18H,4-5H2
• InChIKey: LEVNLXZWNFGPGD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 53.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.19
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile?

The IUPAC name of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile (CID 66142443) is 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile.

What is the SMILES notation for 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile?

The canonical SMILES for 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile is N#CC(Nc1cccc(Br)c1)c1cncn1C1CC1.

What is the InChIKey of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile?

The InChIKey is LEVNLXZWNFGPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c15-10-2-1-3-11(6-10)18-13(7-16)14-8-17-9-19(14)12-4-5-12/h1-3,6,8-9,12-13,18H,4-5H2.

What are the key properties of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile?

2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 66142443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66142443 — identifiers, structure, computed properties (public domain)

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