4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide

C12H18BrN2O3P — CID 173469078

IUPAC4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
SMILESBr.CCc1ccc(C(=O)NCCCP)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N2O3P.BrH/c1-2-9-4-5-10(8-11(9)14(16)17)12(15)13-6-3-7-18;/h4-5,8H,2-3,6-7,18H2,1H3,(H,13,15);1H
InChIKeyQSWAXYAWUXLRCT-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.73
Rot. Bonds6

About 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide

4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide (PubChem CID 173469078) has the molecular formula C12H18BrN2O3P and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide.

Molecular Properties

Compound Name4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
PubChem CID173469078
Molecular FormulaC12H18BrN2O3P
Molecular Weight349.17 g/mol
Exact Mass348.02
IUPAC Name4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
SMILESBr.CCc1ccc(C(=O)NCCCP)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N2O3P.BrH/c1-2-9-4-5-10(8-11(9)14(16)17)12(15)13-6-3-7-18;/h4-5,8H,2-3,6-7,18H2,1H3,(H,13,15);1H
InChIKeyQSWAXYAWUXLRCT-UHFFFAOYSA-N
XLogP2.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-ethyl-3-nitrobenzamide
CID 57169483
N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide
CID 163303602
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-(bromomethyl)-N-[5-[[4-(bromomethyl)-3-nitrobenzoyl]amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
CID 20668256
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide?
The IUPAC name of 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide (CID 173469078) is 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide.
What is the SMILES notation for 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide?
The canonical SMILES for 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide is Br.CCc1ccc(C(=O)NCCCP)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide?
The InChIKey is QSWAXYAWUXLRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O3P.BrH/c1-2-9-4-5-10(8-11(9)14(16)17)12(15)13-6-3-7-18;/h4-5,8H,2-3,6-7,18H2,1H3,(H,13,15);1H.
What are the key properties of 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide?
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide has a molecular weight of 349.17 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide is sourced from PubChem (CID 173469078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).