(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one

C14H11NO4 — CID 6054677

IUPAC(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11NO4/c1-10-4-2-3-5-11(10)6-7-12(16)13-8-9-14(19-13)15(17)18/h2-9H,1H3/b7-6+
InChIKeyVDSCLTOCMXBRKP-VOTSOKGWSA-N
MW257.25 g/mol
LogP3.39
Rot. Bonds4

About (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one

(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 6054677) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID6054677
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11NO4/c1-10-4-2-3-5-11(10)6-7-12(16)13-8-9-14(19-13)15(17)18/h2-9H,1H3/b7-6+
InChIKeyVDSCLTOCMXBRKP-VOTSOKGWSA-N
XLogP3.39
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one (CID 6054677) is (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is VDSCLTOCMXBRKP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NO4/c1-10-4-2-3-5-11(10)6-7-12(16)13-8-9-14(19-13)15(17)18/h2-9H,1H3/b7-6+.
What are the key properties of (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 257.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6054677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).