3-nitro-N-(4-prop-2-enoxyphenyl)benzamide

C16H14N2O4 — CID 4952466

IUPAC3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O4/c1-2-10-22-15-8-6-13(7-9-15)17-16(19)12-4-3-5-14(11-12)18(20)21/h2-9,11H,1,10H2,(H,17,19)
InChIKeySSRGDGGTKDDZEF-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.41
Rot. Bonds6

About 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide

3-nitro-N-(4-prop-2-enoxyphenyl)benzamide (PubChem CID 4952466) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
PubChem CID4952466
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
SMILESC=CCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O4/c1-2-10-22-15-8-6-13(7-9-15)17-16(19)12-4-3-5-14(11-12)18(20)21/h2-9,11H,1,10H2,(H,17,19)
InChIKeySSRGDGGTKDDZEF-UHFFFAOYSA-N
XLogP3.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
methyl 3-[(4-prop-2-enoxyphenyl)carbamoyl]benzoate
CID 17175313
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
3-nitro-N-prop-2-enylbenzamide
CID 2832220
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253554
N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253549
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide?
The IUPAC name of 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide (CID 4952466) is 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide.
What is the SMILES notation for 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide?
The canonical SMILES for 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide is C=CCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide?
The InChIKey is SSRGDGGTKDDZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-10-22-15-8-6-13(7-9-15)17-16(19)12-4-3-5-14(11-12)18(20)21/h2-9,11H,1,10H2,(H,17,19).
What are the key properties of 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide?
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide has a molecular weight of 298.30 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-prop-2-enoxyphenyl)benzamide is sourced from PubChem (CID 4952466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).