7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid

C9H9NO2 — CID 123908106

IUPAC7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid
SMILES[H]/N=c1\cc(C)cccc1C(=O)O
InChIInChI=1S/C9H9NO2/c1-6-3-2-4-7(9(11)12)8(10)5-6/h2-5,10H,1H3,(H,11,12)/b10-8+
InChIKeyFWEUIBQSXSYEFY-CSKARUKUSA-N
MW163.18 g/mol
LogP1.17
Rot. Bonds1

About 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid

7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 123908106) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID123908106
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid
SMILES[H]/N=c1\cc(C)cccc1C(=O)O
InChIInChI=1S/C9H9NO2/c1-6-3-2-4-7(9(11)12)8(10)5-6/h2-5,10H,1H3,(H,11,12)/b10-8+
InChIKeyFWEUIBQSXSYEFY-CSKARUKUSA-N
XLogP1.17
TPSA61.15 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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
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CID 90921150

Frequently Asked Questions

What is the IUPAC name of 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid (CID 123908106) is 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid is [H]/N=c1\cc(C)cccc1C(=O)O.
What is the InChIKey of 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is FWEUIBQSXSYEFY-CSKARUKUSA-N. The full InChI is InChI=1S/C9H9NO2/c1-6-3-2-4-7(9(11)12)8(10)5-6/h2-5,10H,1H3,(H,11,12)/b10-8+.
What are the key properties of 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid?
7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 163.18 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-5-methylcyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 123908106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).