(E)-3-(3H-azepin-3-yl)prop-2-enoic acid

C9H9NO2 — CID 144636942

IUPAC(E)-3-(3H-azepin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1C=CC=CN=C1
InChIInChI=1S/C9H9NO2/c11-9(12)5-4-8-3-1-2-6-10-7-8/h1-8H,(H,11,12)/b5-4+
InChIKeyRDXAEXUEIUFYRW-SNAWJCMRSA-N
MW163.18 g/mol
LogP1.40
Rot. Bonds2

About (E)-3-(3H-azepin-3-yl)prop-2-enoic acid

(E)-3-(3H-azepin-3-yl)prop-2-enoic acid (PubChem CID 144636942) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is (E)-3-(3H-azepin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3H-azepin-3-yl)prop-2-enoic acid
PubChem CID144636942
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name(E)-3-(3H-azepin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/C1C=CC=CN=C1
InChIInChI=1S/C9H9NO2/c11-9(12)5-4-8-3-1-2-6-10-7-8/h1-8H,(H,11,12)/b5-4+
InChIKeyRDXAEXUEIUFYRW-SNAWJCMRSA-N
XLogP1.40
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3H-azepin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3H-azepin-3-yl)prop-2-enoic acid (CID 144636942) is (E)-3-(3H-azepin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3H-azepin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3H-azepin-3-yl)prop-2-enoic acid is O=C(O)/C=C/C1C=CC=CN=C1.
What is the InChIKey of (E)-3-(3H-azepin-3-yl)prop-2-enoic acid?
The InChIKey is RDXAEXUEIUFYRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)5-4-8-3-1-2-6-10-7-8/h1-8H,(H,11,12)/b5-4+.
What are the key properties of (E)-3-(3H-azepin-3-yl)prop-2-enoic acid?
(E)-3-(3H-azepin-3-yl)prop-2-enoic acid has a molecular weight of 163.18 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3H-azepin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 144636942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).