(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one

C9H8N2O2 — CID 135949130

IUPAC(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one
SMILESC/C(=C\c1ccco1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C9H8N2O2/c1-7(9(12)6-11-10)5-8-3-2-4-13-8/h2-6H,1H3/b7-5+
InChIKeyDYMZHQDDWMZGGJ-FNORWQNLSA-N
MW176.17 g/mol
LogP1.55
Rot. Bonds3

About (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one

(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one (PubChem CID 135949130) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one
PubChem CID135949130
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one
SMILESC/C(=C\c1ccco1)C(=O)C=[N+]=[N-]
InChIInChI=1S/C9H8N2O2/c1-7(9(12)6-11-10)5-8-3-2-4-13-8/h2-6H,1H3/b7-5+
InChIKeyDYMZHQDDWMZGGJ-FNORWQNLSA-N
XLogP1.55
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378
(E)-3-(furan-2-yl)-2-methyl-1-piperazin-1-ylprop-2-en-1-one
CID 70591548
formaldehyde;furan-2-carbaldehyde;propan-2-one
CID 159909330
(Z)-2-bromo-3-(furan-2-yl)prop-2-enal
CID 14939228
2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67755657
(E,4Z)-7-(furan-2-yl)-4-(furan-2-ylmethylidene)hept-6-ene-2,5-dione
CID 121298354
2-[(E)-2-bromo-2-fluoroethenyl]furan
CID 119081936
N-[1-cyano-2-(furan-2-yl)ethenyl]acetamide
CID 85106709
3-[3-(furan-2-yl)-2-methylprop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
CID 2844753
(E)-4-(furan-2-yl)-3-methylbut-3-en-1-amine
CID 55254010
[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
CID 42612904

Frequently Asked Questions

What is the IUPAC name of (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one (CID 135949130) is (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one is C/C(=C\c1ccco1)C(=O)C=[N+]=[N-].
What is the InChIKey of (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one?
The InChIKey is DYMZHQDDWMZGGJ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7(9(12)6-11-10)5-8-3-2-4-13-8/h2-6H,1H3/b7-5+.
What are the key properties of (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one?
(E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one has a molecular weight of 176.17 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diazo-4-(furan-2-yl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 135949130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).