(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid

C11H13NO2 — CID 144636695

IUPAC(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid
SMILESCC1=NC(C)=C(/C=C/C(=O)O)CC=C1
InChIInChI=1S/C11H13NO2/c1-8-4-3-5-10(9(2)12-8)6-7-11(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)/b7-6+
InChIKeyYHGGLGIKHKGAJA-VOTSOKGWSA-N
MW191.23 g/mol
LogP2.32
Rot. Bonds2

About (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid

(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid (PubChem CID 144636695) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid
PubChem CID144636695
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid
SMILESCC1=NC(C)=C(/C=C/C(=O)O)CC=C1
InChIInChI=1S/C11H13NO2/c1-8-4-3-5-10(9(2)12-8)6-7-11(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)/b7-6+
InChIKeyYHGGLGIKHKGAJA-VOTSOKGWSA-N
XLogP2.32
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.32
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-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid (CID 144636695) is (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid is CC1=NC(C)=C(/C=C/C(=O)O)CC=C1.
What is the InChIKey of (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid?
The InChIKey is YHGGLGIKHKGAJA-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-4-3-5-10(9(2)12-8)6-7-11(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid?
(E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,7-dimethyl-4H-azepin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 144636695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).