N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide

C11H12ClN3 — CID 58855871

IUPACN'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide
SMILESCC(C)/C(=N\c1ccc(Cl)cc1)NC#N
InChIInChI=1S/C11H12ClN3/c1-8(2)11(14-7-13)15-10-5-3-9(12)4-6-10/h3-6,8H,1-2H3,(H,14,15)
InChIKeyNYVBMSKRHPSHAH-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.10
Rot. Bonds2

About N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide

N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide (PubChem CID 58855871) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide
PubChem CID58855871
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC NameN'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide
SMILESCC(C)/C(=N\c1ccc(Cl)cc1)NC#N
InChIInChI=1S/C11H12ClN3/c1-8(2)11(14-7-13)15-10-5-3-9(12)4-6-10/h3-6,8H,1-2H3,(H,14,15)
InChIKeyNYVBMSKRHPSHAH-UHFFFAOYSA-N
XLogP3.10
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide?
The IUPAC name of N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide (CID 58855871) is N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide.
What is the SMILES notation for N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide?
The canonical SMILES for N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide is CC(C)/C(=N\c1ccc(Cl)cc1)NC#N.
What is the InChIKey of N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide?
The InChIKey is NYVBMSKRHPSHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8(2)11(14-7-13)15-10-5-3-9(12)4-6-10/h3-6,8H,1-2H3,(H,14,15).
What are the key properties of N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide?
N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide has a molecular weight of 221.69 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-cyano-2-methylpropanimidamide is sourced from PubChem (CID 58855871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).