2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline

C13H12N2O3 — CID 2749033

IUPAC2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline
SMILESCc1cc(C=Cc2ccco2)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3/c1-9-7-10(4-5-11-3-2-6-18-11)12(14)8-13(9)15(16)17/h2-8H,14H2,1H3
InChIKeyDUOMEKQTJDBMLJ-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.25
Rot. Bonds3

About 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline

2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline (PubChem CID 2749033) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline
PubChem CID2749033
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline
SMILESCc1cc(C=Cc2ccco2)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3/c1-9-7-10(4-5-11-3-2-6-18-11)12(14)8-13(9)15(16)17/h2-8H,14H2,1H3
InChIKeyDUOMEKQTJDBMLJ-UHFFFAOYSA-N
XLogP3.25
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
CID 169482303
2-[2-(4-nitrophenyl)ethenyl]furan
CID 54150881
2-amino-5-methyl-4-nitrophenol
CID 12781867
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
3-(furan-2-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 695792
furan-2-carbaldehyde;nitromethane
CID 23020378
[3-[(E)-2-(furan-2-yl)ethenyl]-2-(methoxymethoxy)-6-nitrophenyl]-phenylmethanone
CID 146306273
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline?
The IUPAC name of 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline (CID 2749033) is 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline?
The canonical SMILES for 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline is Cc1cc(C=Cc2ccco2)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline?
The InChIKey is DUOMEKQTJDBMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9-7-10(4-5-11-3-2-6-18-11)12(14)8-13(9)15(16)17/h2-8H,14H2,1H3.
What are the key properties of 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline?
2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline has a molecular weight of 244.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline is sourced from PubChem (CID 2749033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).