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

C14H13BrN4 — CID 66142443

IUPAC2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1cncn1C1CC1
InChIInChI=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
InChIKeyLEVNLXZWNFGPGD-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.66
Rot. Bonds4

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 Name2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
PubChem CID66142443
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
SMILESN#CC(Nc1cccc(Br)c1)c1cncn1C1CC1
InChIInChI=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
InChIKeyLEVNLXZWNFGPGD-UHFFFAOYSA-N
XLogP3.66
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).