4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide

C16H13FN4O5 — CID 55348491

IUPAC4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN4O5/c17-12-5-4-11(20(23)24)8-14(12)19-16(22)9-1-6-13(18-10-2-3-10)15(7-9)21(25)26/h1,4-8,10,18H,2-3H2,(H,19,22)
InChIKeyBBJHATVWBQPZJE-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.47
Rot. Bonds6

About 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide (PubChem CID 55348491) has the molecular formula C16H13FN4O5 and a molecular weight of 360.30 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
PubChem CID55348491
Molecular FormulaC16H13FN4O5
Molecular Weight360.30 g/mol
Exact Mass360.09
IUPAC Name4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN4O5/c17-12-5-4-11(20(23)24)8-14(12)19-16(22)9-1-6-13(18-10-2-3-10)15(7-9)21(25)26/h1,4-8,10,18H,2-3H2,(H,19,22)
InChIKeyBBJHATVWBQPZJE-UHFFFAOYSA-N
XLogP3.47
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
2-fluoro-5-nitro-N-(4-propylcyclohexyl)aniline
CID 43719007
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196636

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide (CID 55348491) is 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide?
The InChIKey is BBJHATVWBQPZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O5/c17-12-5-4-11(20(23)24)8-14(12)19-16(22)9-1-6-13(18-10-2-3-10)15(7-9)21(25)26/h1,4-8,10,18H,2-3H2,(H,19,22).
What are the key properties of 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide has a molecular weight of 360.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide is sourced from PubChem (CID 55348491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).