N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide

C13H14N4O2 — CID 87177163

IUPACN-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide
SMILESNC(N)=NC(=O)C1=CNC2=C(CO)C=CC=CC2=C1
InChIInChI=1S/C13H14N4O2/c14-13(15)17-12(19)10-5-8-3-1-2-4-9(7-18)11(8)16-6-10/h1-6,16,18H,7H2,(H4,14,15,17,19)
InChIKeyLLQHLUZHSYJMPO-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.43
Rot. Bonds2

About N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide

N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 87177163) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide
PubChem CID87177163
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide
SMILESNC(N)=NC(=O)C1=CNC2=C(CO)C=CC=CC2=C1
InChIInChI=1S/C13H14N4O2/c14-13(15)17-12(19)10-5-8-3-1-2-4-9(7-18)11(8)16-6-10/h1-6,16,18H,7H2,(H4,14,15,17,19)
InChIKeyLLQHLUZHSYJMPO-UHFFFAOYSA-N
XLogP-0.43
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
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 N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide (CID 87177163) is N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide is NC(N)=NC(=O)C1=CNC2=C(CO)C=CC=CC2=C1.
What is the InChIKey of N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide?
The InChIKey is LLQHLUZHSYJMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-13(15)17-12(19)10-5-8-3-1-2-4-9(7-18)11(8)16-6-10/h1-6,16,18H,7H2,(H4,14,15,17,19).
What are the key properties of N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide?
N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 258.28 g/mol, XLogP of -0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-9-(hydroxymethyl)-1H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 87177163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).