trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide

C11H11Cl2N3O — CID 11731793

IUPACtrans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/t6-,8+/m1/s1
InChIKeyNINVLLPACOWOFH-SVRRBLITSA-N
MW272.13 g/mol
LogP1.90
Rot. Bonds2

About trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 11731793) has the molecular formula C11H11Cl2N3O and a molecular weight of 272.13 g/mol. Its IUPAC name is trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID11731793
Molecular FormulaC11H11Cl2N3O
Molecular Weight272.13 g/mol
Exact Mass271.03
IUPAC Nametrans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide
SMILESNC(N)=NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/t6-,8+/m1/s1
InChIKeyNINVLLPACOWOFH-SVRRBLITSA-N
XLogP1.90
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.90
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-(2,5-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 11731793) is trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide is NC(N)=NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl.
What is the InChIKey of trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is NINVLLPACOWOFH-SVRRBLITSA-N. The full InChI is InChI=1S/C11H11Cl2N3O/c12-5-1-2-9(13)7(3-5)6-4-8(6)10(17)16-11(14)15/h1-3,6,8H,4H2,(H4,14,15,16,17)/t6-,8+/m1/s1.
What are the key properties of trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-(diaminomethylidene)-2-(2,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 272.13 g/mol, XLogP of 1.90, 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-(2,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 11731793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).