4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile

C14H9N3O3 — CID 136666263

IUPAC4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile
SMILESCn1c(=O)c2c(O)[nH]c(=O)c(C#N)c2c2ccccc21
InChIInChI=1S/C14H9N3O3/c1-17-9-5-3-2-4-7(9)10-8(6-15)12(18)16-13(19)11(10)14(17)20/h2-5H,1H3,(H2,16,18,19)
InChIKeySHTGBRKVZYVOCV-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.96
Rot. Bonds

About 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile

4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile (PubChem CID 136666263) has the molecular formula C14H9N3O3 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile
PubChem CID136666263
Molecular FormulaC14H9N3O3
Molecular Weight267.24 g/mol
Exact Mass267.06
IUPAC Name4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile
SMILESCn1c(=O)c2c(O)[nH]c(=O)c(C#N)c2c2ccccc21
InChIInChI=1S/C14H9N3O3/c1-17-9-5-3-2-4-7(9)10-8(6-15)12(18)16-13(19)11(10)14(17)20/h2-5H,1H3,(H2,16,18,19)
InChIKeySHTGBRKVZYVOCV-UHFFFAOYSA-N
XLogP0.96
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile?
The IUPAC name of 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile (CID 136666263) is 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile.
What is the SMILES notation for 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile?
The canonical SMILES for 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile is Cn1c(=O)c2c(O)[nH]c(=O)c(C#N)c2c2ccccc21.
What is the InChIKey of 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile?
The InChIKey is SHTGBRKVZYVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3/c1-17-9-5-3-2-4-7(9)10-8(6-15)12(18)16-13(19)11(10)14(17)20/h2-5H,1H3,(H2,16,18,19).
What are the key properties of 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile?
4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile has a molecular weight of 267.24 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile is sourced from PubChem (CID 136666263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).