6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile

C18H15N3O3 — CID 19887445

IUPAC6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile
SMILESCC1(C)C=C(n2cc([N+](=O)[O-])ccc2=O)c2cc(C#N)ccc2C1
InChIInChI=1S/C18H15N3O3/c1-18(2)8-13-4-3-12(10-19)7-15(13)16(9-18)20-11-14(21(23)24)5-6-17(20)22/h3-7,9,11H,8H2,1-2H3
InChIKeyKHKBJUOAZMXNCY-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.10
Rot. Bonds2

About 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile

6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile (PubChem CID 19887445) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile
PubChem CID19887445
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile
SMILESCC1(C)C=C(n2cc([N+](=O)[O-])ccc2=O)c2cc(C#N)ccc2C1
InChIInChI=1S/C18H15N3O3/c1-18(2)8-13-4-3-12(10-19)7-15(13)16(9-18)20-11-14(21(23)24)5-6-17(20)22/h3-7,9,11H,8H2,1-2H3
InChIKeyKHKBJUOAZMXNCY-UHFFFAOYSA-N
XLogP3.10
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(2-chloro-6-oxo-1-pyridinyl)-6,6-dimethyl-5H-naphthalene-2-carbonitrile
CID 19887441
N-[1-(7-cyano-3,3-dimethyl-4H-naphthalen-1-yl)-2-oxo-3-pyridinyl]acetamide
CID 19887455
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527
4-methyl-3-(2-methyl-4-nitrophenyl)benzonitrile
CID 70273781
2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione
CID 19887397
4-[4-(4-aminophenyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 67887923
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076
3,5-dinitrobenzonitrile
CID 20062
4-[4-(1-hydroxy-2-trimethylsilylethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092583
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile?
The IUPAC name of 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile (CID 19887445) is 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile.
What is the SMILES notation for 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile?
The canonical SMILES for 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile is CC1(C)C=C(n2cc([N+](=O)[O-])ccc2=O)c2cc(C#N)ccc2C1.
What is the InChIKey of 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile?
The InChIKey is KHKBJUOAZMXNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-18(2)8-13-4-3-12(10-19)7-15(13)16(9-18)20-11-14(21(23)24)5-6-17(20)22/h3-7,9,11H,8H2,1-2H3.
What are the key properties of 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile?
6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile has a molecular weight of 321.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-8-(5-nitro-2-oxo-1-pyridinyl)-5H-naphthalene-2-carbonitrile is sourced from PubChem (CID 19887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).