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

C9H9NO2 — CID 139242669

IUPAC(5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESN/C=C1\C=CC=C(C(=O)O)C=C1
InChIInChI=1S/C9H9NO2/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6H,10H2,(H,11,12)/b7-6+
InChIKeyPPIHXTLAEOSUTD-VOTSOKGWSA-N
MW163.18 g/mol
LogP0.97
Rot. Bonds1

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

(5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242669) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242669
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESN/C=C1\C=CC=C(C(=O)O)C=C1
InChIInChI=1S/C9H9NO2/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6H,10H2,(H,11,12)/b7-6+
InChIKeyPPIHXTLAEOSUTD-VOTSOKGWSA-N
XLogP0.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242669) is (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is N/C=C1\C=CC=C(C(=O)O)C=C1.
What is the InChIKey of (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is PPIHXTLAEOSUTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9NO2/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6H,10H2,(H,11,12)/b7-6+.
What are the key properties of (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 163.18 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(aminomethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).