N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide

C12H12N4O — CID 87177072

IUPACN-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide
SMILESNC(N)=NC(=O)C1=CNC2=CC=CC=CC2=C1
InChIInChI=1S/C12H12N4O/c13-12(14)16-11(17)9-6-8-4-2-1-3-5-10(8)15-7-9/h1-7,15H,(H4,13,14,16,17)
InChIKeyVDHXTEGQDCZYCF-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.21
Rot. Bonds1

About N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide

N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 87177072) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide
PubChem CID87177072
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC NameN-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide
SMILESNC(N)=NC(=O)C1=CNC2=CC=CC=CC2=C1
InChIInChI=1S/C12H12N4O/c13-12(14)16-11(17)9-6-8-4-2-1-3-5-10(8)15-7-9/h1-7,15H,(H4,13,14,16,17)
InChIKeyVDHXTEGQDCZYCF-UHFFFAOYSA-N
XLogP0.21
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.21
H-Bond Donors ≤ 53
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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Related Compounds

CID 89704176
CID 89704176
CID 122453628
CID 122453628
CID 143790279
CID 143790279
CID 154336804
CID 154336804
CID 170484730
CID 170484730
CID 170486454
CID 170486454

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide (CID 87177072) is N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide is NC(N)=NC(=O)C1=CNC2=CC=CC=CC2=C1.
What is the InChIKey of N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide?
The InChIKey is VDHXTEGQDCZYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-12(14)16-11(17)9-6-8-4-2-1-3-5-10(8)15-7-9/h1-7,15H,(H4,13,14,16,17).
What are the key properties of N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide?
N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 228.26 g/mol, XLogP of 0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 87177072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).