trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide

C11H13N3O — CID 10958084

IUPACtrans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C11H13N3O/c12-11(13)14-10(15)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H4,12,13,14,15)/t8-,9+/m1/s1
InChIKeyOKOXJPLBLDXQNV-BDAKNGLRSA-N
MW203.25 g/mol
LogP0.59
Rot. Bonds2

About trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide (PubChem CID 10958084) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide
PubChem CID10958084
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Nametrans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C11H13N3O/c12-11(13)14-10(15)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H4,12,13,14,15)/t8-,9+/m1/s1
InChIKeyOKOXJPLBLDXQNV-BDAKNGLRSA-N
XLogP0.59
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.59
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)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide (CID 10958084) is trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide is NC(N)=NC(=O)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is OKOXJPLBLDXQNV-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H13N3O/c12-11(13)14-10(15)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H4,12,13,14,15)/t8-,9+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 203.25 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(diaminomethylidene)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 10958084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).