3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile

C11H10ClN3O — CID 3457960

IUPAC3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
SMILESCOC(N)=C(C#N)/N=C/c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/b11-10?,15-7+
InChIKeySTRFCMIYBQXTPB-RZMSCKIGSA-N
MW235.67 g/mol
LogP2.06
Rot. Bonds3

About 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile

3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile (PubChem CID 3457960) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
PubChem CID3457960
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile
SMILESCOC(N)=C(C#N)/N=C/c1ccccc1Cl
InChIInChI=1S/C11H10ClN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/b11-10?,15-7+
InChIKeySTRFCMIYBQXTPB-RZMSCKIGSA-N
XLogP2.06
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The IUPAC name of 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile (CID 3457960) is 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile.
What is the SMILES notation for 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The canonical SMILES for 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile is COC(N)=C(C#N)/N=C/c1ccccc1Cl.
What is the InChIKey of 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
The InChIKey is STRFCMIYBQXTPB-RZMSCKIGSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-16-11(14)10(6-13)15-7-8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/b11-10?,15-7+.
What are the key properties of 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile?
3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile has a molecular weight of 235.67 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-chlorophenyl)methylideneamino]-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 3457960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).