4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene

C8H8ClNO2 — CID 143291046

IUPAC4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
SMILESCC1=CC([N+](=O)[O-])=C(Cl)C=CC1
InChIInChI=1S/C8H8ClNO2/c1-6-3-2-4-7(9)8(5-6)10(11)12/h2,4-5H,3H2,1H3
InChIKeyBHKJZHIHCHRRQM-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.62
Rot. Bonds1

About 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene

4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene (PubChem CID 143291046) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
PubChem CID143291046
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
SMILESCC1=CC([N+](=O)[O-])=C(Cl)C=CC1
InChIInChI=1S/C8H8ClNO2/c1-6-3-2-4-7(9)8(5-6)10(11)12/h2,4-5H,3H2,1H3
InChIKeyBHKJZHIHCHRRQM-UHFFFAOYSA-N
XLogP2.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene (CID 143291046) is 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene is CC1=CC([N+](=O)[O-])=C(Cl)C=CC1.
What is the InChIKey of 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene?
The InChIKey is BHKJZHIHCHRRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-6-3-2-4-7(9)8(5-6)10(11)12/h2,4-5H,3H2,1H3.
What are the key properties of 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene?
4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene has a molecular weight of 185.61 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 143291046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).