4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide

C12H12ClN3O3 — CID 47286169

IUPAC4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O3/c1-8(6-14)7-15(2)12(17)10-4-3-9(13)5-11(10)16(18)19/h3-5,8H,7H2,1-2H3
InChIKeyAJPWDFVESJVIRF-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.48
Rot. Bonds4

About 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide

4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide (PubChem CID 47286169) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
PubChem CID47286169
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
SMILESCC(C#N)CN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O3/c1-8(6-14)7-15(2)12(17)10-4-3-9(13)5-11(10)16(18)19/h3-5,8H,7H2,1-2H3
InChIKeyAJPWDFVESJVIRF-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
N-(2-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62180327
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121890
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
CID 47402460
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide (CID 47286169) is 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide is CC(C#N)CN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide?
The InChIKey is AJPWDFVESJVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-8(6-14)7-15(2)12(17)10-4-3-9(13)5-11(10)16(18)19/h3-5,8H,7H2,1-2H3.
What are the key properties of 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide?
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide has a molecular weight of 281.70 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 47286169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).