(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride

C12H11ClN2O — CID 121011656

IUPAC(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
SMILESC/C(NCc1ccccc1)=C(/C#N)C(=O)Cl
InChIInChI=1S/C12H11ClN2O/c1-9(11(7-14)12(13)16)15-8-10-5-3-2-4-6-10/h2-6,15H,8H2,1H3/b11-9+
InChIKeyPBHJXNAFSVYKCY-PKNBQFBNSA-N
MW234.69 g/mol
LogP2.34
Rot. Bonds4

About (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride

(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride (PubChem CID 121011656) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
PubChem CID121011656
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride
SMILESC/C(NCc1ccccc1)=C(/C#N)C(=O)Cl
InChIInChI=1S/C12H11ClN2O/c1-9(11(7-14)12(13)16)15-8-10-5-3-2-4-6-10/h2-6,15H,8H2,1H3/b11-9+
InChIKeyPBHJXNAFSVYKCY-PKNBQFBNSA-N
XLogP2.34
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
(E)-N-benzyl-2-cyano-3-(pyridin-3-ylmethylamino)but-2-enamide
CID 919634
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
4-(benzylamino)-3-chloropent-3-en-2-one
CID 155817862
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
S-prop-2-enyl 3-[(3-chlorophenyl)methylamino]-2-cyanobut-2-enethioate
CID 173441086
N-benzylethanethioamide
CID 3598879
2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
N-benzylacetamide;toluene
CID 175498463

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride?
The IUPAC name of (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride (CID 121011656) is (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride.
What is the SMILES notation for (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride?
The canonical SMILES for (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride is C/C(NCc1ccccc1)=C(/C#N)C(=O)Cl.
What is the InChIKey of (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride?
The InChIKey is PBHJXNAFSVYKCY-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-9(11(7-14)12(13)16)15-8-10-5-3-2-4-6-10/h2-6,15H,8H2,1H3/b11-9+.
What are the key properties of (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride?
(E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride has a molecular weight of 234.69 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzylamino)-2-cyanobut-2-enoyl chloride is sourced from PubChem (CID 121011656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).