8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C13H14BrNO2 — CID 86182345

IUPAC8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC12CCC(Br)(CC1)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H14BrNO2/c1-12-4-6-13(14,7-5-12)10-3-2-9(15(16)17)8-11(10)12/h2-3,8H,4-7H2,1H3
InChIKeyKMZVLNCTPWOLEF-UHFFFAOYSA-N
MW296.16 g/mol
LogP4.03
Rot. Bonds1

About 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 86182345) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID86182345
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC12CCC(Br)(CC1)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H14BrNO2/c1-12-4-6-13(14,7-5-12)10-3-2-9(15(16)17)8-11(10)12/h2-3,8H,4-7H2,1H3
InChIKeyKMZVLNCTPWOLEF-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(1-methylcyclopropyl)-4-nitrophenyl] carbonate
CID 141323190
6-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 155644504
1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
CID 15205272
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
1-methyl-4,12-dinitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene
CID 15206041
1,8,15,22-tetramethyl-4,5,11,12,18-pentanitrohexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16(21),17,19-nonaene
CID 132566625
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
1-methoxy-7-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 175954569
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 86182345) is 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is CC12CCC(Br)(CC1)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is KMZVLNCTPWOLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-12-4-6-13(14,7-5-12)10-3-2-9(15(16)17)8-11(10)12/h2-3,8H,4-7H2,1H3.
What are the key properties of 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 296.16 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 86182345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).