methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

C15H20N4O2 — CID 2834659

IUPACmethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCCC2
InChIInChI=1S/C15H20N4O2/c1-18(2)10-17-13-11(9-16)12-7-5-4-6-8-19(12)14(13)15(20)21-3/h10H,4-8H2,1-3H3/b17-10+
InChIKeyMWPJJDLUEAGQME-LICLKQGHSA-N
MW288.35 g/mol
LogP2.09
Rot. Bonds3

About methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 2834659) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID2834659
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCCC2
InChIInChI=1S/C15H20N4O2/c1-18(2)10-17-13-11(9-16)12-7-5-4-6-8-19(12)14(13)15(20)21-3/h10H,4-8H2,1-3H3/b17-10+
InChIKeyMWPJJDLUEAGQME-LICLKQGHSA-N
XLogP2.09
TPSA70.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (CID 2834659) is methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is COC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCCC2.
What is the InChIKey of methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is MWPJJDLUEAGQME-LICLKQGHSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-18(2)10-17-13-11(9-16)12-7-5-4-6-8-19(12)14(13)15(20)21-3/h10H,4-8H2,1-3H3/b17-10+.
What are the key properties of methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyano-2-(dimethylaminomethylideneamino)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 2834659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).