2,7-dimethyl-2H-azepine-5-carboxylic acid

C9H11NO2 — CID 144975741

IUPAC2,7-dimethyl-2H-azepine-5-carboxylic acid
SMILESCC1=NC(C)C=CC(C(=O)O)=C1
InChIInChI=1S/C9H11NO2/c1-6-3-4-8(9(11)12)5-7(2)10-6/h3-6H,1-2H3,(H,11,12)
InChIKeyXQUCSVYXUZUENG-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.42
Rot. Bonds1

About 2,7-dimethyl-2H-azepine-5-carboxylic acid

2,7-dimethyl-2H-azepine-5-carboxylic acid (PubChem CID 144975741) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2,7-dimethyl-2H-azepine-5-carboxylic acid.

Molecular Properties

Compound Name2,7-dimethyl-2H-azepine-5-carboxylic acid
PubChem CID144975741
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2,7-dimethyl-2H-azepine-5-carboxylic acid
SMILESCC1=NC(C)C=CC(C(=O)O)=C1
InChIInChI=1S/C9H11NO2/c1-6-3-4-8(9(11)12)5-7(2)10-6/h3-6H,1-2H3,(H,11,12)
InChIKeyXQUCSVYXUZUENG-UHFFFAOYSA-N
XLogP1.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5,7-trimethyl-2H-azepine
CID 142470098
3-methyl-3H-azepine-6-carboxylic acid
CID 148934868
4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 144886658
6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 139471592
3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 66617318
CID 173064458
CID 173064458
(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407549
2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
CID 74662553
2-hydroxy-1-methyl-2H-pyridine-5-carboxylic acid
CID 155153021
2,3-dimethyl-2,3-dihydropyridine-6-carboxylic acid
CID 89210433
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-2H-azepine-5-carboxylic acid?
The IUPAC name of 2,7-dimethyl-2H-azepine-5-carboxylic acid (CID 144975741) is 2,7-dimethyl-2H-azepine-5-carboxylic acid.
What is the SMILES notation for 2,7-dimethyl-2H-azepine-5-carboxylic acid?
The canonical SMILES for 2,7-dimethyl-2H-azepine-5-carboxylic acid is CC1=NC(C)C=CC(C(=O)O)=C1.
What is the InChIKey of 2,7-dimethyl-2H-azepine-5-carboxylic acid?
The InChIKey is XQUCSVYXUZUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-3-4-8(9(11)12)5-7(2)10-6/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2,7-dimethyl-2H-azepine-5-carboxylic acid?
2,7-dimethyl-2H-azepine-5-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2H-azepine-5-carboxylic acid is sourced from PubChem (CID 144975741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).