2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene

C18H17NO2 — CID 11821981

IUPAC2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene
SMILESCc1cc2cc([N+](=O)[O-])ccc3ccc(C(C)C)cc1c32
InChIInChI=1S/C18H17NO2/c1-11(2)14-5-4-13-6-7-16(19(20)21)9-15-8-12(3)17(10-14)18(13)15/h4-11H,1-3H3
InChIKeyGWBZWMTYTBHYPL-UHFFFAOYSA-N
MW279.34 g/mol
LogP5.33
Rot. Bonds2

About 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene

2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene (PubChem CID 11821981) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene.

Molecular Properties

Compound Name2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene
PubChem CID11821981
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene
SMILESCc1cc2cc([N+](=O)[O-])ccc3ccc(C(C)C)cc1c32
InChIInChI=1S/C18H17NO2/c1-11(2)14-5-4-13-6-7-16(19(20)21)9-15-8-12(3)17(10-14)18(13)15/h4-11H,1-3H3
InChIKeyGWBZWMTYTBHYPL-UHFFFAOYSA-N
XLogP5.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azulene(4)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene?
The IUPAC name of 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene (CID 11821981) is 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene.
What is the SMILES notation for 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene?
The canonical SMILES for 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene is Cc1cc2cc([N+](=O)[O-])ccc3ccc(C(C)C)cc1c32.
What is the InChIKey of 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene?
The InChIKey is GWBZWMTYTBHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11(2)14-5-4-13-6-7-16(19(20)21)9-15-8-12(3)17(10-14)18(13)15/h4-11H,1-3H3.
What are the key properties of 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene?
2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene has a molecular weight of 279.34 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-12-propan-2-yltricyclo[7.4.1.04,14]tetradeca-1,3,5,7,9(14),10,12-heptaene is sourced from PubChem (CID 11821981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).