methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate

C9H17N3O2 — CID 68911638

IUPACmethyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1N=C(N)N
InChIInChI=1S/C9H17N3O2/c1-14-8(13)6-4-2-3-5-7(6)12-9(10)11/h6-7H,2-5H2,1H3,(H4,10,11,12)
InChIKeyYSVZRANTRGYRRE-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.01
Rot. Bonds2

About methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate

methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate (PubChem CID 68911638) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate
PubChem CID68911638
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Namemethyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1N=C(N)N
InChIInChI=1S/C9H17N3O2/c1-14-8(13)6-4-2-3-5-7(6)12-9(10)11/h6-7H,2-5H2,1H3,(H4,10,11,12)
InChIKeyYSVZRANTRGYRRE-UHFFFAOYSA-N
XLogP-0.01
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate (CID 68911638) is methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1N=C(N)N.
What is the InChIKey of methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate?
The InChIKey is YSVZRANTRGYRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-14-8(13)6-4-2-3-5-7(6)12-9(10)11/h6-7H,2-5H2,1H3,(H4,10,11,12).
What are the key properties of methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate?
methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 68911638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).