4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile

C11H8N2O3 — CID 19990792

IUPAC4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c2c1CCCC2=O
InChIInChI=1S/C11H8N2O3/c12-6-7-4-5-9(13(15)16)11-8(7)2-1-3-10(11)14/h4-5H,1-3H2
InChIKeyLGAALHJLFHYCBN-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.99
Rot. Bonds1

About 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile

4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile (PubChem CID 19990792) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile
PubChem CID19990792
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c2c1CCCC2=O
InChIInChI=1S/C11H8N2O3/c12-6-7-4-5-9(13(15)16)11-8(7)2-1-3-10(11)14/h4-5H,1-3H2
InChIKeyLGAALHJLFHYCBN-UHFFFAOYSA-N
XLogP1.99
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3-dichloro-4-nitrobenzonitrile
CID 18980576
ethane;7-fluoro-4-nitro-2,3-dihydroinden-1-one
CID 142529612
3-nitro-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10012940
butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate
CID 178030878
7-nitro-2,3-dihydroinden-1-one
CID 45072698
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 140896354
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
CID 51056763
5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
CID 118000468
ethane;7-methyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 142588105
5-amino-2-nitrobenzonitrile
CID 53400683

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile?
The IUPAC name of 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile (CID 19990792) is 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile.
What is the SMILES notation for 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile?
The canonical SMILES for 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile is N#Cc1ccc([N+](=O)[O-])c2c1CCCC2=O.
What is the InChIKey of 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile?
The InChIKey is LGAALHJLFHYCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-6-7-4-5-9(13(15)16)11-8(7)2-1-3-10(11)14/h4-5H,1-3H2.
What are the key properties of 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile?
4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile has a molecular weight of 216.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-oxo-7,8-dihydro-6H-naphthalene-1-carbonitrile is sourced from PubChem (CID 19990792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).