2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide

C11H12ClN3O — CID 54429872

IUPAC2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)C1CC1c1cccc(Cl)c1
InChIInChI=1S/C11H12ClN3O/c12-7-3-1-2-6(4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)
InChIKeyWGSIUHDDPRQCQA-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.24
Rot. Bonds2

About 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide

2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide (PubChem CID 54429872) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
PubChem CID54429872
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)C1CC1c1cccc(Cl)c1
InChIInChI=1S/C11H12ClN3O/c12-7-3-1-2-6(4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)
InChIKeyWGSIUHDDPRQCQA-UHFFFAOYSA-N
XLogP1.24
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide (CID 54429872) is 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide is NC(N)=NC(=O)C1CC1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The InChIKey is WGSIUHDDPRQCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-7-3-1-2-6(4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16).
What are the key properties of 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide has a molecular weight of 237.69 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide is sourced from PubChem (CID 54429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).