7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid

C7H10ClNO2 — CID 165148068

IUPAC7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid
SMILESO=C(O)N1CCCCC=C1Cl
InChIInChI=1S/C7H10ClNO2/c8-6-4-2-1-3-5-9(6)7(10)11/h4H,1-3,5H2,(H,10,11)
InChIKeyMUHPKBZOOHCUAX-UHFFFAOYSA-N
MW175.62 g/mol
LogP2.23
Rot. Bonds

About 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid

7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid (PubChem CID 165148068) has the molecular formula C7H10ClNO2 and a molecular weight of 175.62 g/mol. Its IUPAC name is 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid
PubChem CID165148068
Molecular FormulaC7H10ClNO2
Molecular Weight175.62 g/mol
Exact Mass175.04
IUPAC Name7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid
SMILESO=C(O)N1CCCCC=C1Cl
InChIInChI=1S/C7H10ClNO2/c8-6-4-2-1-3-5-9(6)7(10)11/h4H,1-3,5H2,(H,10,11)
InChIKeyMUHPKBZOOHCUAX-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid?
The IUPAC name of 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid (CID 165148068) is 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid.
What is the SMILES notation for 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid?
The canonical SMILES for 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid is O=C(O)N1CCCCC=C1Cl.
What is the InChIKey of 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid?
The InChIKey is MUHPKBZOOHCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO2/c8-6-4-2-1-3-5-9(6)7(10)11/h4H,1-3,5H2,(H,10,11).
What are the key properties of 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid?
7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid has a molecular weight of 175.62 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3,4,5-tetrahydroazepine-1-carboxylic acid is sourced from PubChem (CID 165148068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).