3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal

C13H9NO4 — CID 4771794

IUPAC3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
SMILESO=CC=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H9NO4/c15-9-3-4-10-7-8-13(18-10)11-5-1-2-6-12(11)14(16)17/h1-9H
InChIKeyKIYADVZVUKOJLP-UHFFFAOYSA-N
MW243.22 g/mol
LogP3.07
Rot. Bonds4

About 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal

3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal (PubChem CID 4771794) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
PubChem CID4771794
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
SMILESO=CC=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H9NO4/c15-9-3-4-10-7-8-13(18-10)11-5-1-2-6-12(11)14(16)17/h1-9H
InChIKeyKIYADVZVUKOJLP-UHFFFAOYSA-N
XLogP3.07
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 3331833
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 914574
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
CID 24508679
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 3096631
(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 56669926
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1341220
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
(4Z)-2-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5440460

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal?
The IUPAC name of 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal (CID 4771794) is 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal.
What is the SMILES notation for 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal?
The canonical SMILES for 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal is O=CC=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal?
The InChIKey is KIYADVZVUKOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-9-3-4-10-7-8-13(18-10)11-5-1-2-6-12(11)14(16)17/h1-9H.
What are the key properties of 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal?
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal has a molecular weight of 243.22 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal is sourced from PubChem (CID 4771794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).