(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

C9H7NO4 — CID 139242663

IUPAC(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\[N+](=O)[O-])C=C1
InChIInChI=1S/C9H7NO4/c11-9(12)8-3-1-2-7(4-5-8)6-10(13)14/h1-6H,(H,11,12)/b7-6+
InChIKeyLVCLAJAUMDPCPH-VOTSOKGWSA-N
MW193.16 g/mol
LogP1.28
Rot. Bonds2

About (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242663) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242663
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\[N+](=O)[O-])C=C1
InChIInChI=1S/C9H7NO4/c11-9(12)8-3-1-2-7(4-5-8)6-10(13)14/h1-6H,(H,11,12)/b7-6+
InChIKeyLVCLAJAUMDPCPH-VOTSOKGWSA-N
XLogP1.28
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242663) is (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is O=C(O)C1=CC=C/C(=C\[N+](=O)[O-])C=C1.
What is the InChIKey of (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is LVCLAJAUMDPCPH-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H7NO4/c11-9(12)8-3-1-2-7(4-5-8)6-10(13)14/h1-6H,(H,11,12)/b7-6+.
What are the key properties of (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(nitromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).