2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide

C17H14Cl2N4O6 — CID 4119729

IUPAC2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
SMILESO=C(NCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H14Cl2N4O6/c18-14-4-2-10(22(26)27)8-12(14)16(24)20-6-1-7-21-17(25)13-9-11(23(28)29)3-5-15(13)19/h2-5,8-9H,1,6-7H2,(H,20,24)(H,21,25)
InChIKeySJMWSOJNAYYFDJ-UHFFFAOYSA-N
MW441.23 g/mol
LogP3.36
Rot. Bonds8

About 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide

2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide (PubChem CID 4119729) has the molecular formula C17H14Cl2N4O6 and a molecular weight of 441.23 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
PubChem CID4119729
Molecular FormulaC17H14Cl2N4O6
Molecular Weight441.23 g/mol
Exact Mass440.03
IUPAC Name2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
SMILESO=C(NCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H14Cl2N4O6/c18-14-4-2-10(22(26)27)8-12(14)16(24)20-6-1-7-21-17(25)13-9-11(23(28)29)3-5-15(13)19/h2-5,8-9H,1,6-7H2,(H,20,24)(H,21,25)
InChIKeySJMWSOJNAYYFDJ-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

2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298
2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577625
N-[3-[[4,5-bis(trifluoromethyl)-2-pyridinyl]amino]propyl]-2-chloro-5-nitrobenzamide
CID 23152020
N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide
CID 139950435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide (CID 4119729) is 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide is O=C(NCCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide?
The InChIKey is SJMWSOJNAYYFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O6/c18-14-4-2-10(22(26)27)8-12(14)16(24)20-6-1-7-21-17(25)13-9-11(23(28)29)3-5-15(13)19/h2-5,8-9H,1,6-7H2,(H,20,24)(H,21,25).
What are the key properties of 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide?
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-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 2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide is sourced from PubChem (CID 4119729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).