4-nitro-3-(prop-2-enylamino)benzamide

C10H11N3O3 — CID 82995657

IUPAC4-nitro-3-(prop-2-enylamino)benzamide
SMILESC=CCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c1-2-5-12-8-6-7(10(11)14)3-4-9(8)13(15)16/h2-4,6,12H,1,5H2,(H2,11,14)
InChIKeyGTWNAFMUXXIZEM-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.29
Rot. Bonds5

About 4-nitro-3-(prop-2-enylamino)benzamide

4-nitro-3-(prop-2-enylamino)benzamide (PubChem CID 82995657) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-nitro-3-(prop-2-enylamino)benzamide.

Molecular Properties

Compound Name4-nitro-3-(prop-2-enylamino)benzamide
PubChem CID82995657
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name4-nitro-3-(prop-2-enylamino)benzamide
SMILESC=CCNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c1-2-5-12-8-6-7(10(11)14)3-4-9(8)13(15)16/h2-4,6,12H,1,5H2,(H2,11,14)
InChIKeyGTWNAFMUXXIZEM-UHFFFAOYSA-N
XLogP1.29
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
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-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
CID 107153458
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
CID 82991923
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(prop-2-enylamino)benzamide?
The IUPAC name of 4-nitro-3-(prop-2-enylamino)benzamide (CID 82995657) is 4-nitro-3-(prop-2-enylamino)benzamide.
What is the SMILES notation for 4-nitro-3-(prop-2-enylamino)benzamide?
The canonical SMILES for 4-nitro-3-(prop-2-enylamino)benzamide is C=CCNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(prop-2-enylamino)benzamide?
The InChIKey is GTWNAFMUXXIZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-2-5-12-8-6-7(10(11)14)3-4-9(8)13(15)16/h2-4,6,12H,1,5H2,(H2,11,14).
What are the key properties of 4-nitro-3-(prop-2-enylamino)benzamide?
4-nitro-3-(prop-2-enylamino)benzamide has a molecular weight of 221.22 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(prop-2-enylamino)benzamide is sourced from PubChem (CID 82995657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).