trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

C13H15Cl2N3O — CID 10862562

IUPACtrans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-13(2)9(10(13)11(19)18-12(16)17)7-5-6(14)3-4-8(7)15/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1
InChIKeyHLZVVLMUAFJYCR-ZJUUUORDSA-N
MW300.19 g/mol
LogP2.53
Rot. Bonds2

About trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 10862562) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID10862562
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-13(2)9(10(13)11(19)18-12(16)17)7-5-6(14)3-4-8(7)15/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1
InChIKeyHLZVVLMUAFJYCR-ZJUUUORDSA-N
XLogP2.53
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.53
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-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 10862562) is trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)ccc1Cl.
What is the InChIKey of trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is HLZVVLMUAFJYCR-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-13(2)9(10(13)11(19)18-12(16)17)7-5-6(14)3-4-8(7)15/h3-5,9-10H,1-2H3,(H4,16,17,18,19)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 300.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 10862562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).