4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione

C16H10N2O4 — CID 58317105

IUPAC4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILES[C-]#[N+]c1ccc(Cc2cc(=O)oc3c2C(=O)NC(=O)C3)cc1
InChIInChI=1S/C16H10N2O4/c1-17-11-4-2-9(3-5-11)6-10-7-14(20)22-12-8-13(19)18-16(21)15(10)12/h2-5,7H,6,8H2,(H,18,19,21)
InChIKeyATUZSSVOULLFAA-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.59
Rot. Bonds2

About 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione

4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione (PubChem CID 58317105) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione.

Molecular Properties

Compound Name4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
PubChem CID58317105
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
SMILES[C-]#[N+]c1ccc(Cc2cc(=O)oc3c2C(=O)NC(=O)C3)cc1
InChIInChI=1S/C16H10N2O4/c1-17-11-4-2-9(3-5-11)6-10-7-14(20)22-12-8-13(19)18-16(21)15(10)12/h2-5,7H,6,8H2,(H,18,19,21)
InChIKeyATUZSSVOULLFAA-UHFFFAOYSA-N
XLogP1.59
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-{4-[(E)-(6-methyl-3,4-dioxo-4,5-dihydrofuro[3,4-c]pyridin-1(3H)-ylidene)methyl]phenyl}acetamide
CID 6323748
N-[4-[(Z)-(6-methyl-3,4-dioxo-5H-furo[3,4-c]pyridin-1-ylidene)methyl]phenyl]acetamide
CID 5392693
ethyl 5-(4-aminobenzoyl)-6-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 53698222
4-benzyl-7-methylidene-8H-pyrano[3,2-c]pyridine-2,5-dione
CID 58187432
4-benzyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317033
N-[4-(4-butyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-3-yl)phenyl]acetamide
CID 58317048
4-(2-cyclobutylethyl)-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317161
4-butyl-3-(4-isocyanophenyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317166
N-[4-[4-(2-cyclobutylethyl)-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-3-yl]phenyl]acetamide
CID 58317227
5-[(4-isocyanophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304600
ethyl 4-(4-aminophenyl)-3-methyl-2,6-dioxo-3H-pyridine-5-carboxylate
CID 70243937
5-[(4-aminophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 163837901

Frequently Asked Questions

What is the IUPAC name of 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The IUPAC name of 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione (CID 58317105) is 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione.
What is the SMILES notation for 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The canonical SMILES for 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione is [C-]#[N+]c1ccc(Cc2cc(=O)oc3c2C(=O)NC(=O)C3)cc1.
What is the InChIKey of 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
The InChIKey is ATUZSSVOULLFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c1-17-11-4-2-9(3-5-11)6-10-7-14(20)22-12-8-13(19)18-16(21)15(10)12/h2-5,7H,6,8H2,(H,18,19,21).
What are the key properties of 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione?
4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione has a molecular weight of 294.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-isocyanophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione is sourced from PubChem (CID 58317105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).