2-(azepan-1-yl)prop-2-enoic acid

C9H15NO2 — CID 175258529

IUPAC2-(azepan-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)N1CCCCCC1
InChIInChI=1S/C9H15NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h1-7H2,(H,11,12)
InChIKeyMAVFZPNVRFIIAR-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.46
Rot. Bonds2

About 2-(azepan-1-yl)prop-2-enoic acid

2-(azepan-1-yl)prop-2-enoic acid (PubChem CID 175258529) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-(azepan-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)prop-2-enoic acid
PubChem CID175258529
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-(azepan-1-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)N1CCCCCC1
InChIInChI=1S/C9H15NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h1-7H2,(H,11,12)
InChIKeyMAVFZPNVRFIIAR-UHFFFAOYSA-N
XLogP1.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxalic acid;piperidine-1-carboxylic acid
CID 158853542
1-(azepan-1-yl)-2-methylprop-2-en-1-one
CID 22146478
iodomethane;piperidine-1-carboxylic acid
CID 159672368
1-acetylpiperidine-3-carboxylic acid
CID 14043896
1,2-di(piperidin-1-yl)ethene-1,2-diol
CID 15970102
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
(E)-2-piperidin-1-ylbut-2-enedioic acid
CID 18388368
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
1-prop-1-en-2-ylpiperidine
CID 12570653
piperidine-1-carboselenoate
CID 137316024
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)prop-2-enoic acid?
The IUPAC name of 2-(azepan-1-yl)prop-2-enoic acid (CID 175258529) is 2-(azepan-1-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(azepan-1-yl)prop-2-enoic acid?
The canonical SMILES for 2-(azepan-1-yl)prop-2-enoic acid is C=C(C(=O)O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)prop-2-enoic acid?
The InChIKey is MAVFZPNVRFIIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h1-7H2,(H,11,12).
What are the key properties of 2-(azepan-1-yl)prop-2-enoic acid?
2-(azepan-1-yl)prop-2-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)prop-2-enoic acid is sourced from PubChem (CID 175258529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).