7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C12H14ClNO2 — CID 154699667

IUPAC7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC1CN(C(=O)O)CCc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyIBYCTQTUVCNSJC-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.98
Rot. Bonds

About 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 154699667) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID154699667
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC1CN(C(=O)O)CCc2ccc(Cl)cc21
InChIInChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyIBYCTQTUVCNSJC-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Launch Full Analysis

Related Compounds

(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-sulfonyl chloride
CID 165739289
Lorcaserin N-hydroxy
CID 129011985
LorcaserinSulfamate
CID 131770054
Ethyl 3-(4-chlorophenyl)azepane-1-carboxylate
CID 76150252
N-Trifluoroacetyl-8-chloro-7-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292798
N-trifluoroacetyl-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292806
N-trifluoroacetyl-8-chloro-1-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292812
N-methyl-8-Chloro-7-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292829
N-Trifluoroacetyl-8-chloro-1-methylene-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292831
4-(3-Chlorophenyl)-4-fluoropiperidine-1-carboxylic acid
CID 68179100
(5R)-7-chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
CID 68581320
7-Chloro-6-fluoro-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
CID 68583158

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 154699667) is 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC1CN(C(=O)O)CCc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is IBYCTQTUVCNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 154699667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).