2-(furan-2-ylmethylidene)-4-nitrobutanoic acid

C9H9NO5 — CID 175921015

IUPAC2-(furan-2-ylmethylidene)-4-nitrobutanoic acid
SMILESO=C(O)C(=Cc1ccco1)CC[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c11-9(12)7(3-4-10(13)14)6-8-2-1-5-15-8/h1-2,5-6H,3-4H2,(H,11,12)
InChIKeyFFAGKKOKMXRHNH-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.41
Rot. Bonds5

About 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid

2-(furan-2-ylmethylidene)-4-nitrobutanoic acid (PubChem CID 175921015) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylidene)-4-nitrobutanoic acid
PubChem CID175921015
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2-(furan-2-ylmethylidene)-4-nitrobutanoic acid
SMILESO=C(O)C(=Cc1ccco1)CC[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c11-9(12)7(3-4-10(13)14)6-8-2-1-5-15-8/h1-2,5-6H,3-4H2,(H,11,12)
InChIKeyFFAGKKOKMXRHNH-UHFFFAOYSA-N
XLogP1.41
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
(Z)-3-(furan-2-yl)-2-nitroprop-2-enal
CID 59665521
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
(Z)-2-fluoro-1-(furan-2-yl)hept-1-en-3-one
CID 15535984
(Z,3Z)-6-(furan-2-yl)-3-(furan-2-ylmethylidene)-4-oxohex-5-enoic acid
CID 149365337
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (2Z)-4-formyloxy-2-(furan-2-ylmethylidene)butanoate
CID 87438897
furan-2-carbaldehyde;nitromethane
CID 23020378
(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826
(E,4Z)-7-(furan-2-yl)-4-(furan-2-ylmethylidene)hept-6-ene-2,5-dione
CID 121298354
methyl 2-(furan-2-ylmethylidene)-4-(N-methylanilino)butanoate
CID 141403344
(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid?
The IUPAC name of 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid (CID 175921015) is 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid.
What is the SMILES notation for 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid?
The canonical SMILES for 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid is O=C(O)C(=Cc1ccco1)CC[N+](=O)[O-].
What is the InChIKey of 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid?
The InChIKey is FFAGKKOKMXRHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c11-9(12)7(3-4-10(13)14)6-8-2-1-5-15-8/h1-2,5-6H,3-4H2,(H,11,12).
What are the key properties of 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid?
2-(furan-2-ylmethylidene)-4-nitrobutanoic acid has a molecular weight of 211.17 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylidene)-4-nitrobutanoic acid is sourced from PubChem (CID 175921015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).