7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene

C9H10BrNO2 — CID 142074135

IUPAC7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene
SMILESCC1(CBr)C=CC=C([N+](=O)[O-])C=C1
InChIInChI=1S/C9H10BrNO2/c1-9(7-10)5-2-3-8(4-6-9)11(12)13/h2-6H,7H2,1H3
InChIKeyMSVUTVGAWPBZEP-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.67
Rot. Bonds2

About 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene

7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene (PubChem CID 142074135) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene
PubChem CID142074135
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene
SMILESCC1(CBr)C=CC=C([N+](=O)[O-])C=C1
InChIInChI=1S/C9H10BrNO2/c1-9(7-10)5-2-3-8(4-6-9)11(12)13/h2-6H,7H2,1H3
InChIKeyMSVUTVGAWPBZEP-UHFFFAOYSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene (CID 142074135) is 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene is CC1(CBr)C=CC=C([N+](=O)[O-])C=C1.
What is the InChIKey of 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene?
The InChIKey is MSVUTVGAWPBZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-9(7-10)5-2-3-8(4-6-9)11(12)13/h2-6H,7H2,1H3.
What are the key properties of 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene?
7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene has a molecular weight of 244.09 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-7-methyl-3-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 142074135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).