3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide

C13H16N2O4 — CID 115628088

IUPAC3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H16N2O4/c1-3-4-5-8-14-13(16)10-6-7-11(15(17)18)12(9-10)19-2/h3-4,6-7,9H,5,8H2,1-2H3,(H,14,16)/b4-3+
InChIKeyVUQHTMLDAJLWSV-ONEGZZNKSA-N
MW264.28 g/mol
LogP2.30
Rot. Bonds6

About 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide

3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide (PubChem CID 115628088) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
PubChem CID115628088
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H16N2O4/c1-3-4-5-8-14-13(16)10-6-7-11(15(17)18)12(9-10)19-2/h3-4,6-7,9H,5,8H2,1-2H3,(H,14,16)/b4-3+
InChIKeyVUQHTMLDAJLWSV-ONEGZZNKSA-N
XLogP2.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-methoxy-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 115628304
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628138
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
3-methoxy-N-[(E)-pent-3-enyl]-4-phenylmethoxybenzamide
CID 86952806
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide (CID 115628088) is 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is VUQHTMLDAJLWSV-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-4-5-8-14-13(16)10-6-7-11(15(17)18)12(9-10)19-2/h3-4,6-7,9H,5,8H2,1-2H3,(H,14,16)/b4-3+.
What are the key properties of 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide?
3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 264.28 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 115628088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).