4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione

C14H14N2O3 — CID 58187452

IUPAC4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
SMILES[C-]#[N+]c1c(CCCC)c2c(oc1=O)CC(=C)NC2=O
InChIInChI=1S/C14H14N2O3/c1-4-5-6-9-11-10(7-8(2)16-13(11)17)19-14(18)12(9)15-3/h2,4-7H2,1H3,(H,16,17)
InChIKeyFDEWNLJVIMZHPJ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.33
Rot. Bonds3

About 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione

4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 58187452) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
PubChem CID58187452
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
SMILES[C-]#[N+]c1c(CCCC)c2c(oc1=O)CC(=C)NC2=O
InChIInChI=1S/C14H14N2O3/c1-4-5-6-9-11-10(7-8(2)16-13(11)17)19-14(18)12(9)15-3/h2,4-7H2,1H3,(H,16,17)
InChIKeyFDEWNLJVIMZHPJ-UHFFFAOYSA-N
XLogP2.33
TPSA63.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7-methylidene-4-(5,5,5-trifluoropentyl)-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187480
7-methylidene-4-(3,3,3-trifluoropropyl)-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187587
4-[4-(difluoromethylidene)hexyl]-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187601
7-methylidene-4-(4,4,4-trifluorobutyl)-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187637
4-(5,5-difluoro-4-methylpent-4-enyl)-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187647
4-(5,5-difluoropent-4-enyl)-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187732
N-[4-(2-cyclopentylethyl)-7-methylidene-2,5-dioxo-8H-pyrano[3,2-c]pyridin-3-yl]acetamide
CID 58187269
7-methylidene-4-(4-methylpentyl)-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187292
7-methylidene-4-pent-4-enyl-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187335
4-(cyclopropylmethyl)-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187340
4-(3-methylbutyl)-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187349
4-(3-cyclopropylpropyl)-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187364

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione (CID 58187452) is 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione is [C-]#[N+]c1c(CCCC)c2c(oc1=O)CC(=C)NC2=O.
What is the InChIKey of 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is FDEWNLJVIMZHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-4-5-6-9-11-10(7-8(2)16-13(11)17)19-14(18)12(9)15-3/h2,4-7H2,1H3,(H,16,17).
What are the key properties of 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione?
4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 258.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-isocyano-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 58187452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).