4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide

C17H14Cl2N4O6 — CID 4981185

IUPAC4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
SMILESO=C(NCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N4O6/c18-12-4-2-10(8-14(12)22(26)27)16(24)20-6-1-7-21-17(25)11-3-5-13(19)15(9-11)23(28)29/h2-5,8-9H,1,6-7H2,(H,20,24)(H,21,25)
InChIKeyIYCBFFNRHJQPSS-UHFFFAOYSA-N
MW441.23 g/mol
LogP3.36
Rot. Bonds8

About 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide

4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide (PubChem CID 4981185) has the molecular formula C17H14Cl2N4O6 and a molecular weight of 441.23 g/mol. Its IUPAC name is 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
PubChem CID4981185
Molecular FormulaC17H14Cl2N4O6
Molecular Weight441.23 g/mol
Exact Mass440.03
IUPAC Name4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
SMILESO=C(NCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N4O6/c18-12-4-2-10(8-14(12)22(26)27)16(24)20-6-1-7-21-17(25)11-3-5-13(19)15(9-11)23(28)29/h2-5,8-9H,1,6-7H2,(H,20,24)(H,21,25)
InChIKeyIYCBFFNRHJQPSS-UHFFFAOYSA-N
XLogP3.36
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
4-chloro-3-nitro-N-(3-piperidin-1-ium-1-ylpropyl)benzamide
CID 9048961
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
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-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide (CID 4981185) is 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide is O=C(NCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
The InChIKey is IYCBFFNRHJQPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O6/c18-12-4-2-10(8-14(12)22(26)27)16(24)20-6-1-7-21-17(25)11-3-5-13(19)15(9-11)23(28)29/h2-5,8-9H,1,6-7H2,(H,20,24)(H,21,25).
What are the key properties of 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide?
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide has a molecular weight of 441.23 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide is sourced from PubChem (CID 4981185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).