4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid

C10H13NO3 — CID 123812248

IUPAC4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid
SMILESCC(C)(O)C1=CC(C(=O)O)=CN=CC1
InChIInChI=1S/C10H13NO3/c1-10(2,14)8-3-4-11-6-7(5-8)9(12)13/h4-6,14H,3H2,1-2H3,(H,12,13)
InChIKeyZBHLLWBCBVXZCB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.13
Rot. Bonds2

About 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid

4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid (PubChem CID 123812248) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid
PubChem CID123812248
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid
SMILESCC(C)(O)C1=CC(C(=O)O)=CN=CC1
InChIInChI=1S/C10H13NO3/c1-10(2,14)8-3-4-11-6-7(5-8)9(12)13/h4-6,14H,3H2,1-2H3,(H,12,13)
InChIKeyZBHLLWBCBVXZCB-UHFFFAOYSA-N
XLogP1.13
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid
CID 146352416
3-methyl-3H-azepine-6-carboxylic acid
CID 148934868

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid (CID 123812248) is 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid is CC(C)(O)C1=CC(C(=O)O)=CN=CC1.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid?
The InChIKey is ZBHLLWBCBVXZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2,14)8-3-4-11-6-7(5-8)9(12)13/h4-6,14H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid?
4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-3H-azepine-6-carboxylic acid is sourced from PubChem (CID 123812248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).