N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide

C13H16N4O — CID 21186739

IUPACN-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide
SMILESCc1nc2c(cc1C(=O)N=C(N)N)C=CCCC2
InChIInChI=1S/C13H16N4O/c1-8-10(12(18)17-13(14)15)7-9-5-3-2-4-6-11(9)16-8/h3,5,7H,2,4,6H2,1H3,(H4,14,15,17,18)
InChIKeyUTTFJHJVUZETHD-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.15
Rot. Bonds1

About N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide

N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 21186739) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide
PubChem CID21186739
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide
SMILESCc1nc2c(cc1C(=O)N=C(N)N)C=CCCC2
InChIInChI=1S/C13H16N4O/c1-8-10(12(18)17-13(14)15)7-9-5-3-2-4-6-11(9)16-8/h3,5,7H,2,4,6H2,1H3,(H4,14,15,17,18)
InChIKeyUTTFJHJVUZETHD-UHFFFAOYSA-N
XLogP1.15
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide (CID 21186739) is N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide is Cc1nc2c(cc1C(=O)N=C(N)N)C=CCCC2.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide?
The InChIKey is UTTFJHJVUZETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8-10(12(18)17-13(14)15)7-9-5-3-2-4-6-11(9)16-8/h3,5,7H,2,4,6H2,1H3,(H4,14,15,17,18).
What are the key properties of N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide?
N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-8,9-dihydro-7H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 21186739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).