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3-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol

HCID 22391802
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
O=[N+]([O-])c1ccc2c(c1)C(O)CCCC2
InChIKey
VWVQGAZGJUMWLL-UHFFFAOYSA-N
Molecular formula
C11H13NO3
Average molar mass
207.23 g/mol
Monoisotopic mass
207.08954328

Names & identifiers

Preferred name
3-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol
IUPAC
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Names & synonyms

SCHEMBL6348868VWVQGAZGJUMWLL-UHFFFAOYSA-N3-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol

Database identifiers

PubChem CID
22391802

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
15
Formal charge
0
Complexity
238

Related reactions

4 records
New reaction record
HRID 110989 reaction equation
HRID 110989As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 274062 reaction equation
HRID 274062As productuspto-grants-1995_02
HRID 274063 reaction equation
HRID 274063As reactantuspto-grants-1995_02
HRID 312754 reaction equation
HRID 312754As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes