1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid

C13H14ClNO3 — CID 82625256

IUPAC1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)Cc2cccc(Cl)c21
InChIInChI=1S/C13H14ClNO3/c1-8(16)15-6-5-10(13(17)18)7-9-3-2-4-11(14)12(9)15/h2-4,10H,5-7H2,1H3,(H,17,18)
InChIKeySHJORNQSMCKMIB-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.34
Rot. Bonds1

About 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid

1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid (PubChem CID 82625256) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
PubChem CID82625256
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)O)Cc2cccc(Cl)c21
InChIInChI=1S/C13H14ClNO3/c1-8(16)15-6-5-10(13(17)18)7-9-3-2-4-11(14)12(9)15/h2-4,10H,5-7H2,1H3,(H,17,18)
InChIKeySHJORNQSMCKMIB-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid (CID 82625256) is 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid is CC(=O)N1CCC(C(=O)O)Cc2cccc(Cl)c21.
What is the InChIKey of 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
The InChIKey is SHJORNQSMCKMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(16)15-6-5-10(13(17)18)7-9-3-2-4-11(14)12(9)15/h2-4,10H,5-7H2,1H3,(H,17,18).
What are the key properties of 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid?
1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-9-chloro-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 82625256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).