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

C12H14Cl2N4O — CID 54112305

IUPACtrans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)cnc1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-12(2)7(8(12)10(19)18-11(15)16)6-3-5(13)4-17-9(6)14/h3-4,7-8H,1-2H3,(H4,15,16,18,19)/t7-,8+/m1/s1
InChIKeyNHYMBMVEJHMWAI-SFYZADRCSA-N
MW301.18 g/mol
LogP1.93
Rot. Bonds2

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

trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 54112305) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID54112305
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametrans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)cnc1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-12(2)7(8(12)10(19)18-11(15)16)6-3-5(13)4-17-9(6)14/h3-4,7-8H,1-2H3,(H4,15,16,18,19)/t7-,8+/m1/s1
InChIKeyNHYMBMVEJHMWAI-SFYZADRCSA-N
XLogP1.93
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 54112305) is trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cc(Cl)cnc1Cl.
What is the InChIKey of trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is NHYMBMVEJHMWAI-SFYZADRCSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-12(2)7(8(12)10(19)18-11(15)16)6-3-5(13)4-17-9(6)14/h3-4,7-8H,1-2H3,(H4,15,16,18,19)/t7-,8+/m1/s1.
What are the key properties of trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide?
trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 301.18 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(diaminomethylidene)-3-(2,5-dichloro-3-pyridinyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 54112305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).