1H-azepine-3-carboxylic acid;methanamine;piperazine

C12H22N4O2 — CID 70086311

IUPAC1H-azepine-3-carboxylic acid;methanamine;piperazine
SMILESC1CNCCN1.CN.O=C(O)C1=CNC=CC=C1
InChIInChI=1S/C7H7NO2.C4H10N2.CH5N/c9-7(10)6-3-1-2-4-8-5-6;1-2-6-4-3-5-1;1-2/h1-5,8H,(H,9,10);5-6H,1-4H2;2H2,1H3
InChIKeyNMWYKVKFSMNIAC-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.62
Rot. Bonds1

About 1H-azepine-3-carboxylic acid;methanamine;piperazine

1H-azepine-3-carboxylic acid;methanamine;piperazine (PubChem CID 70086311) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1H-azepine-3-carboxylic acid;methanamine;piperazine.

Molecular Properties

Compound Name1H-azepine-3-carboxylic acid;methanamine;piperazine
PubChem CID70086311
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1H-azepine-3-carboxylic acid;methanamine;piperazine
SMILESC1CNCCN1.CN.O=C(O)C1=CNC=CC=C1
InChIInChI=1S/C7H7NO2.C4H10N2.CH5N/c9-7(10)6-3-1-2-4-8-5-6;1-2-6-4-3-5-1;1-2/h1-5,8H,(H,9,10);5-6H,1-4H2;2H2,1H3
InChIKeyNMWYKVKFSMNIAC-UHFFFAOYSA-N
XLogP-0.62
TPSA99.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine-3-carboxylic acid;methanamine;piperazine?
The IUPAC name of 1H-azepine-3-carboxylic acid;methanamine;piperazine (CID 70086311) is 1H-azepine-3-carboxylic acid;methanamine;piperazine.
What is the SMILES notation for 1H-azepine-3-carboxylic acid;methanamine;piperazine?
The canonical SMILES for 1H-azepine-3-carboxylic acid;methanamine;piperazine is C1CNCCN1.CN.O=C(O)C1=CNC=CC=C1.
What is the InChIKey of 1H-azepine-3-carboxylic acid;methanamine;piperazine?
The InChIKey is NMWYKVKFSMNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C4H10N2.CH5N/c9-7(10)6-3-1-2-4-8-5-6;1-2-6-4-3-5-1;1-2/h1-5,8H,(H,9,10);5-6H,1-4H2;2H2,1H3.
What are the key properties of 1H-azepine-3-carboxylic acid;methanamine;piperazine?
1H-azepine-3-carboxylic acid;methanamine;piperazine has a molecular weight of 254.33 g/mol, XLogP of -0.62, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine-3-carboxylic acid;methanamine;piperazine is sourced from PubChem (CID 70086311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).