3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide

C12H12ClN3O3 — CID 103873332

IUPAC3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC#N)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H12ClN3O3/c1-8(2)15(6-5-14)12(17)9-3-4-11(16(18)19)10(13)7-9/h3-4,7-8H,6H2,1-2H3
InChIKeyDJLSAWFEPJGCGB-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.62
Rot. Bonds4

About 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide

3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide (PubChem CID 103873332) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
PubChem CID103873332
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC#N)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H12ClN3O3/c1-8(2)15(6-5-14)12(17)9-3-4-11(16(18)19)10(13)7-9/h3-4,7-8H,6H2,1-2H3
InChIKeyDJLSAWFEPJGCGB-UHFFFAOYSA-N
XLogP2.62
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
N-butan-2-yl-3-chloro-N-(2-methoxyethyl)-4-nitrobenzamide
CID 82778505
5,6-dichloro-N-(cyanomethyl)-N-propan-2-ylpyridine-3-carboxamide
CID 103758627
N-(cyanomethyl)-4-hydroxy-3-methyl-N-propan-2-ylbenzamide
CID 103957506
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide (CID 103873332) is 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide is CC(C)N(CC#N)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide?
The InChIKey is DJLSAWFEPJGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-8(2)15(6-5-14)12(17)9-3-4-11(16(18)19)10(13)7-9/h3-4,7-8H,6H2,1-2H3.
What are the key properties of 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide?
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide has a molecular weight of 281.70 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 103873332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).