N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide

C12H14ClN3O4 — CID 106235410

IUPACN-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
SMILESNC(=O)CCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O4/c13-9-5-4-8(7-10(9)16(19)20)12(18)15-6-2-1-3-11(14)17/h4-5,7H,1-3,6H2,(H2,14,17)(H,15,18)
InChIKeyODWSQAOHHYOIDF-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.63
Rot. Bonds7

About N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide

N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide (PubChem CID 106235410) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
PubChem CID106235410
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC NameN-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
SMILESNC(=O)CCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O4/c13-9-5-4-8(7-10(9)16(19)20)12(18)15-6-2-1-3-11(14)17/h4-5,7H,1-3,6H2,(H2,14,17)(H,15,18)
InChIKeyODWSQAOHHYOIDF-UHFFFAOYSA-N
XLogP1.63
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
N-(5-amino-5-oxopentyl)-3-(methylamino)-4-nitrobenzamide
CID 106241069
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
CID 7326589
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide (CID 106235410) is N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide is NC(=O)CCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide?
The InChIKey is ODWSQAOHHYOIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-9-5-4-8(7-10(9)16(19)20)12(18)15-6-2-1-3-11(14)17/h4-5,7H,1-3,6H2,(H2,14,17)(H,15,18).
What are the key properties of N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide?
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide has a molecular weight of 299.71 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 106235410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).