(3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one

C10H9NO4 — CID 138454384

IUPAC(3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one
SMILESCC(=O)/C(=C/C=C/c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-8(12)10(11(13)14)6-2-4-9-5-3-7-15-9/h2-7H,1H3/b4-2+,10-6-
InChIKeyITRMRHZTXHTNEW-QXYPORFMSA-N
MW207.19 g/mol
LogP2.04
Rot. Bonds4

About (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one

(3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one (PubChem CID 138454384) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one
PubChem CID138454384
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name(3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one
SMILESCC(=O)/C(=C/C=C/c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-8(12)10(11(13)14)6-2-4-9-5-3-7-15-9/h2-7H,1H3/b4-2+,10-6-
InChIKeyITRMRHZTXHTNEW-QXYPORFMSA-N
XLogP2.04
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.04
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Nitrovinyl)furan
CID 687331
Furfurylideneacetone
CID 212930
Furfuralacetone
CID 735940
4-(2-Furanyl)-3-buten-2-one
CID 1549522
2-[(1Z)-2-nitroprop-1-en-1-yl]furan
CID 6434142
2-(2-Nitroprop-1-en-1-yl)furan
CID 6138838
2-(2-Nitro-1-propen-1-yl)furan
CID 36409
2-(2-Nitroethenyl)furan
CID 12781
2-(2-Bromo-2-nitroethenyl)furan
CID 14993941
2-Bromo-5-(2-nitroprop-1-en-1-yl)furan
CID 16065099
alpha-Nitro-5-bromo-2-furanacrylic acid, methyl ester
CID 93382
(3E,5E)-6-(furan-2-yl)hexa-3,5-dien-2-one
CID 5354760

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one (CID 138454384) is (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one is CC(=O)/C(=C/C=C/c1ccco1)[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one?
The InChIKey is ITRMRHZTXHTNEW-QXYPORFMSA-N. The full InChI is InChI=1S/C10H9NO4/c1-8(12)10(11(13)14)6-2-4-9-5-3-7-15-9/h2-7H,1H3/b4-2+,10-6-.
What are the key properties of (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one?
(3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one has a molecular weight of 207.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(furan-2-yl)-3-nitrohexa-3,5-dien-2-one is sourced from PubChem (CID 138454384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).