2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid

C9H13NO2 — CID 146439704

IUPAC2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
SMILESCC1CC(C(=O)O)=CC=NC1C
InChIInChI=1S/C9H13NO2/c1-6-5-8(9(11)12)3-4-10-7(6)2/h3-4,6-7H,5H2,1-2H3,(H,11,12)
InChIKeyRMUNZYGTAXRMFS-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.50
Rot. Bonds1

About 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid

2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid (PubChem CID 146439704) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
PubChem CID146439704
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
SMILESCC1CC(C(=O)O)=CC=NC1C
InChIInChI=1S/C9H13NO2/c1-6-5-8(9(11)12)3-4-10-7(6)2/h3-4,6-7H,5H2,1-2H3,(H,11,12)
InChIKeyRMUNZYGTAXRMFS-UHFFFAOYSA-N
XLogP1.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151206802
4-(1-formyloxyethylideneamino)-5-methylcyclohexene-1-carboxylic acid
CID 143617293
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one
CID 163620280
1-(2-fluoro-2,3-dihydropyridin-4-yl)prop-2-en-1-one
CID 163417789
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749
3-methylcyclopentene-1-carboxylic acid
CID 12779737
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 176902272
5-ethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 123208544

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid?
The IUPAC name of 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid (CID 146439704) is 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid is CC1CC(C(=O)O)=CC=NC1C.
What is the InChIKey of 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid?
The InChIKey is RMUNZYGTAXRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-5-8(9(11)12)3-4-10-7(6)2/h3-4,6-7H,5H2,1-2H3,(H,11,12).
What are the key properties of 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid?
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid is sourced from PubChem (CID 146439704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).