(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one

C17H13N3O4 — CID 154700785

IUPAC(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1nnc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1
InChIInChI=1S/C17H13N3O4/c1-10(21)3-6-15-17(16-8-4-11(2)24-16)13-9-12(20(22)23)5-7-14(13)18-19-15/h3-9H,1-2H3/b6-3+
InChIKeyPVNMJSCAFRJDOF-ZZXKWVIFSA-N
MW323.31 g/mol
LogP3.71
Rot. Bonds4

About (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one

(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one (PubChem CID 154700785) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one
PubChem CID154700785
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1nnc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1
InChIInChI=1S/C17H13N3O4/c1-10(21)3-6-15-17(16-8-4-11(2)24-16)13-9-12(20(22)23)5-7-14(13)18-19-15/h3-9H,1-2H3/b6-3+
InChIKeyPVNMJSCAFRJDOF-ZZXKWVIFSA-N
XLogP3.71
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]but-3-en-2-one
CID 50884965
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2-methyl-6-nitroquinoline-4-carboxamide
CID 22397065
3-(5-methylfuran-2-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 2933195
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
1-(2-chloro-6-nitro-4-phenylquinolin-3-yl)ethanone
CID 4014836
1-[(3R)-5-(5-methylfuran-2-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 973161
3-(6-nitro-1H-indazol-3-yl)prop-2-enamide
CID 169482793
(E)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 51187785
2-hexyl-8-nitrofuro[3,2-c]cinnoline
CID 102087194

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one (CID 154700785) is (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1nnc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1.
What is the InChIKey of (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one?
The InChIKey is PVNMJSCAFRJDOF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-10(21)3-6-15-17(16-8-4-11(2)24-16)13-9-12(20(22)23)5-7-14(13)18-19-15/h3-9H,1-2H3/b6-3+.
What are the key properties of (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one?
(E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one has a molecular weight of 323.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(5-methylfuran-2-yl)-6-nitrocinnolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 154700785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).