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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Related Compounds

[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate
CID 143025576
5,5,6,6-tetramethyl-1-nitrocyclohexa-1,3-diene
CID 139840069
1-(bromomethyl)-4-nitro-N-phenylcyclohexa-2,4-dien-1-amine
CID 141282168
2-bromo-2-chloro-5-nitro-1H-pyridine
CID 70456079
1,5-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 175278219
5,6-dimethyl-1,5-dinitrocyclohexa-1,3-diene
CID 88503459
1-methyl-5-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141352434
[3-bromo-2-(bromomethyl)-5-nitro-1H-pyridin-2-yl]methanol
CID 174937044
6-(bromomethyl)-6-fluoro-1-nitrocyclohexa-1,3-diene
CID 142760691
6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
CID 10465353
5-ethyl-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
CID 163604999
1-methyl-5-nitrocyclohepta-1,3,5-triene
CID 142233466

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).