4-chloro-3,5-dinitro-N-propan-2-ylbenzamide

C10H10ClN3O5 — CID 4628263

IUPAC4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClN3O5/c1-5(2)12-10(15)6-3-7(13(16)17)9(11)8(4-6)14(18)19/h3-5H,1-2H3,(H,12,15)
InChIKeyGNQDQLWLKOESFJ-UHFFFAOYSA-N
MW287.66 g/mol
LogP2.29
Rot. Bonds4

About 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide

4-chloro-3,5-dinitro-N-propan-2-ylbenzamide (PubChem CID 4628263) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
PubChem CID4628263
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Name4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClN3O5/c1-5(2)12-10(15)6-3-7(13(16)17)9(11)8(4-6)14(18)19/h3-5H,1-2H3,(H,12,15)
InChIKeyGNQDQLWLKOESFJ-UHFFFAOYSA-N
XLogP2.29
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
4-chloro-N-hydroxy-3,5-dinitrobenzamide
CID 71370589
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
CID 113346760
3-chloro-5-nitro-N-propan-2-yl-4-(propylamino)benzamide
CID 62170942
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide (CID 4628263) is 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide?
The InChIKey is GNQDQLWLKOESFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c1-5(2)12-10(15)6-3-7(13(16)17)9(11)8(4-6)14(18)19/h3-5H,1-2H3,(H,12,15).
What are the key properties of 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide?
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide has a molecular weight of 287.66 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dinitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4628263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).