3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene

C13H16ClNO2 — CID 142365880

IUPAC3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
SMILESO=[N+]([O-])c1cc2c(cc1Cl)CCCCCCC2
InChIInChI=1S/C13H16ClNO2/c14-12-8-10-6-4-2-1-3-5-7-11(10)9-13(12)15(16)17/h8-9H,1-7H2
InChIKeyZKKSXZGYBPZNIV-UHFFFAOYSA-N
MW253.73 g/mol
LogP4.30
Rot. Bonds1

About 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene

3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene (PubChem CID 142365880) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene.

Molecular Properties

Compound Name3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
PubChem CID142365880
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
SMILESO=[N+]([O-])c1cc2c(cc1Cl)CCCCCCC2
InChIInChI=1S/C13H16ClNO2/c14-12-8-10-6-4-2-1-3-5-7-11(10)9-13(12)15(16)17/h8-9H,1-7H2
InChIKeyZKKSXZGYBPZNIV-UHFFFAOYSA-N
XLogP4.30
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 140896354
5-chloro-6-nitro-2,3-dihydro-1H-indole
CID 126455496
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
5-[(4-chloro-3-nitrophenyl)methoxy]-2,3-dihydro-1H-indene
CID 43350469
5-chloro-6-nitro-1,3-dihydroindol-2-one
CID 141362608
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one
CID 164568147
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one;methanol
CID 164568146
2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole
CID 23036551

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene?
The IUPAC name of 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene (CID 142365880) is 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene.
What is the SMILES notation for 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene?
The canonical SMILES for 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene is O=[N+]([O-])c1cc2c(cc1Cl)CCCCCCC2.
What is the InChIKey of 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene?
The InChIKey is ZKKSXZGYBPZNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-8-10-6-4-2-1-3-5-7-11(10)9-13(12)15(16)17/h8-9H,1-7H2.
What are the key properties of 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene?
3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene has a molecular weight of 253.73 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene is sourced from PubChem (CID 142365880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).