2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide

C14H9ClN4O7 — CID 4633766

IUPAC2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
SMILESCc1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O7/c1-7-10(3-2-4-11(7)18(23)24)16-14(20)9-5-8(17(21)22)6-12(13(9)15)19(25)26/h2-6H,1H3,(H,16,20)
InChIKeyCLZGGYCFKGQECI-UHFFFAOYSA-N
MW380.70 g/mol
LogP3.63
Rot. Bonds5

About 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide

2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide (PubChem CID 4633766) has the molecular formula C14H9ClN4O7 and a molecular weight of 380.70 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
PubChem CID4633766
Molecular FormulaC14H9ClN4O7
Molecular Weight380.70 g/mol
Exact Mass380.02
IUPAC Name2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
SMILESCc1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O7/c1-7-10(3-2-4-11(7)18(23)24)16-14(20)9-5-8(17(21)22)6-12(13(9)15)19(25)26/h2-6H,1H3,(H,16,20)
InChIKeyCLZGGYCFKGQECI-UHFFFAOYSA-N
XLogP3.63
TPSA158.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.70
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194
2-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
5-chloro-2-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 885071
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide (CID 4633766) is 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide is Cc1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide?
The InChIKey is CLZGGYCFKGQECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O7/c1-7-10(3-2-4-11(7)18(23)24)16-14(20)9-5-8(17(21)22)6-12(13(9)15)19(25)26/h2-6H,1H3,(H,16,20).
What are the key properties of 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide?
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide has a molecular weight of 380.70 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4633766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).