2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide

C17H16ClN5O5 — CID 28689132

IUPAC2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN5O5/c18-14-10-12(22(25)26)2-3-13(14)17(24)20-11-1-4-15(16(9-11)23(27)28)21-7-5-19-6-8-21/h1-4,9-10,19H,5-8H2,(H,20,24)
InChIKeyNORQZLNXHKVRJK-UHFFFAOYSA-N
MW405.80 g/mol
LogP2.82
Rot. Bonds5

About 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide

2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide (PubChem CID 28689132) has the molecular formula C17H16ClN5O5 and a molecular weight of 405.80 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
PubChem CID28689132
Molecular FormulaC17H16ClN5O5
Molecular Weight405.80 g/mol
Exact Mass405.08
IUPAC Name2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16ClN5O5/c18-14-10-12(22(25)26)2-3-13(14)17(24)20-11-1-4-15(16(9-11)23(27)28)21-7-5-19-6-8-21/h1-4,9-10,19H,5-8H2,(H,20,24)
InChIKeyNORQZLNXHKVRJK-UHFFFAOYSA-N
XLogP2.82
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
CID 28689186
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555
2-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7686600
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide (CID 28689132) is 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The InChIKey is NORQZLNXHKVRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O5/c18-14-10-12(22(25)26)2-3-13(14)17(24)20-11-1-4-15(16(9-11)23(27)28)21-7-5-19-6-8-21/h1-4,9-10,19H,5-8H2,(H,20,24).
What are the key properties of 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide has a molecular weight of 405.80 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 28689132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).