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

C14H11NO4 — CID 4771792

IUPAC2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
SMILESCC(C=O)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H11NO4/c1-10(9-16)7-13-5-6-14(19-13)11-3-2-4-12(8-11)15(17)18/h2-9H,1H3
InChIKeyNLIXOTFDPDKSHX-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.46
Rot. Bonds4

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

2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal (PubChem CID 4771792) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
PubChem CID4771792
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal
SMILESCC(C=O)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H11NO4/c1-10(9-16)7-13-5-6-14(19-13)11-3-2-4-12(8-11)15(17)18/h2-9H,1H3
InChIKeyNLIXOTFDPDKSHX-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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

2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283
ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
CID 2302870
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
(Z)-2-(4-methylphenyl)sulfonyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2135445
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
1-[5-(3-nitrophenyl)furan-2-yl]ethanol
CID 62499247
N-[(Z)-3-(dimethylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2188248
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-[3-(tert-butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3095852
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal?
The IUPAC name of 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal (CID 4771792) is 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal.
What is the SMILES notation for 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal?
The canonical SMILES for 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal is CC(C=O)=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal?
The InChIKey is NLIXOTFDPDKSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-10(9-16)7-13-5-6-14(19-13)11-3-2-4-12(8-11)15(17)18/h2-9H,1H3.
What are the key properties of 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal?
2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal has a molecular weight of 257.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enal is sourced from PubChem (CID 4771792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).