3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid

C8H7NO4 — CID 144923559

IUPAC3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC([N+](=O)[O-])=CCC=C1
InChIInChI=1S/C8H7NO4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1,3-5H,2H2,(H,10,11)
InChIKeyOZZCRQQMZOARTK-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.12
Rot. Bonds2

About 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid

3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 144923559) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID144923559
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC([N+](=O)[O-])=CCC=C1
InChIInChI=1S/C8H7NO4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1,3-5H,2H2,(H,10,11)
InChIKeyOZZCRQQMZOARTK-UHFFFAOYSA-N
XLogP1.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 153924907
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CID 89339850
3,5-Difluoro-6-nitrocyclohepta-1,4,6-triene-1-carboxylic acid
CID 129209779
(3E)-5-fluoro-2-methylidene-4-nitrohexa-3,5-dienoic acid
CID 144096485
7-Fluoro-5,5-dimethyl-2-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 153384309
4-Nitro-octadienoic acid
CID 129892135
(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
CID 139242663
Benzoic acid;nitrosobenzene;yttrium
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4-Nitro-6-oxohepta-2,4-dienedioic acid
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CID 90658104
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Frequently Asked Questions

What is the IUPAC name of 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid (CID 144923559) is 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid is O=C(O)C1=CC([N+](=O)[O-])=CCC=C1.
What is the InChIKey of 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is OZZCRQQMZOARTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1,3-5H,2H2,(H,10,11).
What are the key properties of 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid?
3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 144923559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).