(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

C10H7ClN2O — CID 2063965

IUPAC(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-5+
InChIKeyCXTSJKVCXQOGCX-VMPITWQZSA-N
MW206.63 g/mol
LogP1.73
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 2063965) has the molecular formula C10H7ClN2O and a molecular weight of 206.63 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID2063965
Molecular FormulaC10H7ClN2O
Molecular Weight206.63 g/mol
Exact Mass206.02
IUPAC Name(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Cl)cc1)C(N)=O
InChIInChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-5+
InChIKeyCXTSJKVCXQOGCX-VMPITWQZSA-N
XLogP1.73
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 2063965) is (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(Cl)cc1)C(N)=O.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is CXTSJKVCXQOGCX-VMPITWQZSA-N. The full InChI is InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 206.63 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2063965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).