3-methyl-3H-azepine-6-carboxylic acid

C8H9NO2 — CID 148934868

IUPAC3-methyl-3H-azepine-6-carboxylic acid
SMILESCC1C=CC(C(=O)O)=CN=C1
InChIInChI=1S/C8H9NO2/c1-6-2-3-7(8(10)11)5-9-4-6/h2-6H,1H3,(H,10,11)
InChIKeyPMQUZTHFMUYVAK-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.23
Rot. Bonds1

About 3-methyl-3H-azepine-6-carboxylic acid

3-methyl-3H-azepine-6-carboxylic acid (PubChem CID 148934868) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-methyl-3H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-3H-azepine-6-carboxylic acid
PubChem CID148934868
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-methyl-3H-azepine-6-carboxylic acid
SMILESCC1C=CC(C(=O)O)=CN=C1
InChIInChI=1S/C8H9NO2/c1-6-2-3-7(8(10)11)5-9-4-6/h2-6H,1H3,(H,10,11)
InChIKeyPMQUZTHFMUYVAK-UHFFFAOYSA-N
XLogP1.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,7-dimethyl-2H-azepine-5-carboxylic acid
CID 144975741
4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 144886658
2-hydroxy-1-methyl-2H-pyridine-5-carboxylic acid
CID 155153021
3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 112712345
3a,7a-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 112712344
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803
6-formyl-3-methylcyclohepta-1,4,6-triene-1-carboxylic acid;N-methyl-N-propylpropan-1-amine
CID 142843918
methyl 3-formyl-5-methylcyclohepta-1,3,6-triene-1-carboxylate
CID 123984218
(8aS)-1-oxo-8aH-isoquinoline-6-carboxylic acid
CID 129407549
2,3-dimethyl-2,3-dihydropyridine-6-carboxylic acid
CID 89210433
N,5-dimethyl-N-propan-2-ylcyclohepta-1,3,6-triene-1-carboxamide
CID 172601754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3H-azepine-6-carboxylic acid?
The IUPAC name of 3-methyl-3H-azepine-6-carboxylic acid (CID 148934868) is 3-methyl-3H-azepine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-3H-azepine-6-carboxylic acid?
The canonical SMILES for 3-methyl-3H-azepine-6-carboxylic acid is CC1C=CC(C(=O)O)=CN=C1.
What is the InChIKey of 3-methyl-3H-azepine-6-carboxylic acid?
The InChIKey is PMQUZTHFMUYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6-2-3-7(8(10)11)5-9-4-6/h2-6H,1H3,(H,10,11).
What are the key properties of 3-methyl-3H-azepine-6-carboxylic acid?
3-methyl-3H-azepine-6-carboxylic acid has a molecular weight of 151.16 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3H-azepine-6-carboxylic acid is sourced from PubChem (CID 148934868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).