3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile

C12H12N2O2 — CID 140896354

IUPAC3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
SMILESN#Cc1cc2c(cc1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C12H12N2O2/c13-8-11-6-9-4-2-1-3-5-10(9)7-12(11)14(15)16/h6-7H,1-5H2
InChIKeyBPOZTXFGYBGRAW-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.74
Rot. Bonds1

About 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile (PubChem CID 140896354) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile.

Molecular Properties

Compound Name3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
PubChem CID140896354
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
SMILESN#Cc1cc2c(cc1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C12H12N2O2/c13-8-11-6-9-4-2-1-3-5-10(9)7-12(11)14(15)16/h6-7H,1-5H2
InChIKeyBPOZTXFGYBGRAW-UHFFFAOYSA-N
XLogP2.74
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 142365880
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
4-methyl-2-nitro-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]benzonitrile
CID 90322195
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
CID 63460303
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
5-amino-2-nitrobenzonitrile
CID 53400683
5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
CID 12887052
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-(aminomethyl)-5-bromo-2-nitrobenzonitrile
CID 171014883
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The IUPAC name of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile (CID 140896354) is 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile.
What is the SMILES notation for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The canonical SMILES for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile is N#Cc1cc2c(cc1[N+](=O)[O-])CCCCC2.
What is the InChIKey of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The InChIKey is BPOZTXFGYBGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-8-11-6-9-4-2-1-3-5-10(9)7-12(11)14(15)16/h6-7H,1-5H2.
What are the key properties of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile is sourced from PubChem (CID 140896354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).