(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile

C8H13BrN2 — CID 170014794

IUPAC(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile
SMILESCC/C(=C\NC(C)Br)CC#N
InChIInChI=1S/C8H13BrN2/c1-3-8(4-5-10)6-11-7(2)9/h6-7,11H,3-4H2,1-2H3/b8-6+
InChIKeyRWDQHRNDJRTARD-SOFGYWHQSA-N
MW217.11 g/mol
LogP2.52
Rot. Bonds4

About (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile

(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile (PubChem CID 170014794) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile.

Molecular Properties

Compound Name(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile
PubChem CID170014794
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile
SMILESCC/C(=C\NC(C)Br)CC#N
InChIInChI=1S/C8H13BrN2/c1-3-8(4-5-10)6-11-7(2)9/h6-7,11H,3-4H2,1-2H3/b8-6+
InChIKeyRWDQHRNDJRTARD-SOFGYWHQSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile?
The IUPAC name of (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile (CID 170014794) is (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile.
What is the SMILES notation for (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile?
The canonical SMILES for (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile is CC/C(=C\NC(C)Br)CC#N.
What is the InChIKey of (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile?
The InChIKey is RWDQHRNDJRTARD-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-3-8(4-5-10)6-11-7(2)9/h6-7,11H,3-4H2,1-2H3/b8-6+.
What are the key properties of (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile?
(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile has a molecular weight of 217.11 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile is sourced from PubChem (CID 170014794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).