3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide

C10H9ClN4O — CID 54421870

IUPAC3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide
SMILESN#CC(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)15-9(13)8(5-12)10(14)16/h1-4,8H,(H2,13,15)(H2,14,16)
InChIKeyWBJRIXSIQKTCRB-UHFFFAOYSA-N
MW236.66 g/mol
LogP0.95
Rot. Bonds3

About 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide

3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide (PubChem CID 54421870) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide
PubChem CID54421870
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide
SMILESN#CC(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)15-9(13)8(5-12)10(14)16/h1-4,8H,(H2,13,15)(H2,14,16)
InChIKeyWBJRIXSIQKTCRB-UHFFFAOYSA-N
XLogP0.95
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide (CID 54421870) is 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide is N#CC(C(N)=O)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide?
The InChIKey is WBJRIXSIQKTCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)15-9(13)8(5-12)10(14)16/h1-4,8H,(H2,13,15)(H2,14,16).
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide?
3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide has a molecular weight of 236.66 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)imino-2-cyanopropanamide is sourced from PubChem (CID 54421870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).