(E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

C11H13BrN2O2 — CID 122486099

IUPAC(E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(Br)nc1C(=O)/C=C/N(C)C
InChIInChI=1S/C11H13BrN2O2/c1-14(2)7-6-8(15)11-9(16-3)4-5-10(12)13-11/h4-7H,1-3H3/b7-6+
InChIKeyOLNKVRBXUHLHSH-VOTSOKGWSA-N
MW285.14 g/mol
LogP2.11
Rot. Bonds4

About (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 122486099) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID122486099
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name(E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCOc1ccc(Br)nc1C(=O)/C=C/N(C)C
InChIInChI=1S/C11H13BrN2O2/c1-14(2)7-6-8(15)11-9(16-3)4-5-10(12)13-11/h4-7H,1-3H3/b7-6+
InChIKeyOLNKVRBXUHLHSH-VOTSOKGWSA-N
XLogP2.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
3-(dimethylamino)-1-(4-ethyl-3-methoxyphenyl)prop-2-en-1-one
CID 91007742
(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
CID 17024621
methyl 2-(6-bromo-3-methoxy-2-pyridinyl)acetate
CID 133098126
3-(dimethylamino)-1-(3-methylpyrazin-2-yl)prop-2-en-1-one
CID 3308641
ethane;methyl 6-bromo-3-methylpyridine-2-carboxylate
CID 169269843
1-[6-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 68671543
6-bromo-3-methoxypyridine-2-carbonitrile
CID 22560740
(E)-3-(dimethylamino)-1-(2,5-dimethyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 63750752
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
(E)-1-(3,4-dimethoxy-2-phenylmethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 59999680
2-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 155344012

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (CID 122486099) is (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is COc1ccc(Br)nc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is OLNKVRBXUHLHSH-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-14(2)7-6-8(15)11-9(16-3)4-5-10(12)13-11/h4-7H,1-3H3/b7-6+.
What are the key properties of (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 285.14 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-3-methoxy-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 122486099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).