(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one

C15H13NO4 — CID 50884965

IUPAC(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C15H13NO4/c1-10-3-5-12(16(18)19)9-14(10)15-8-7-13(20-15)6-4-11(2)17/h3-9H,1-2H3/b6-4+
InChIKeyVUIFGPVHCNTYHA-GQCTYLIASA-N
MW271.27 g/mol
LogP3.77
Rot. Bonds4

About (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one

(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one (PubChem CID 50884965) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
PubChem CID50884965
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C15H13NO4/c1-10-3-5-12(16(18)19)9-14(10)15-8-7-13(20-15)6-4-11(2)17/h3-9H,1-2H3/b6-4+
InChIKeyVUIFGPVHCNTYHA-GQCTYLIASA-N
XLogP3.77
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800289
(E)-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91675678
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3706935
(E)-N-carbamothioyl-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 132591132
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7174466
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4985952
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one (CID 50884965) is (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one is CC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one?
The InChIKey is VUIFGPVHCNTYHA-GQCTYLIASA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-3-5-12(16(18)19)9-14(10)15-8-7-13(20-15)6-4-11(2)17/h3-9H,1-2H3/b6-4+.
What are the key properties of (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one?
(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one has a molecular weight of 271.27 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one is sourced from PubChem (CID 50884965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).