trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide

C11H12ClN3O — CID 10893528

IUPACtrans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O/c12-7-3-1-6(2-4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)/t8-,9+/m1/s1
InChIKeyNHTKZBXLGXRHGA-BDAKNGLRSA-N
MW237.69 g/mol
LogP1.24
Rot. Bonds2

About trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide (PubChem CID 10893528) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
PubChem CID10893528
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O/c12-7-3-1-6(2-4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)/t8-,9+/m1/s1
InChIKeyNHTKZBXLGXRHGA-BDAKNGLRSA-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 trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide (CID 10893528) is trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide is NC(N)=NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
The InChIKey is NHTKZBXLGXRHGA-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-7-3-1-6(2-4-7)8-5-9(8)10(16)15-11(13)14/h1-4,8-9H,5H2,(H4,13,14,15,16)/t8-,9+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-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 trans-(1S,2S)-2-(4-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide is sourced from PubChem (CID 10893528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).