2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide

C11H10ClN3O3 — CID 520009

IUPAC2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
SMILESCC(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-11(2,6-13)14-10(16)8-4-3-7(15(17)18)5-9(8)12/h3-5H,1-2H3,(H,14,16)
InChIKeyUBQKIFJOOGUFPP-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.28
Rot. Bonds3

About 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide

2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide (PubChem CID 520009) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
PubChem CID520009
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
SMILESCC(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-11(2,6-13)14-10(16)8-4-3-7(15(17)18)5-9(8)12/h3-5H,1-2H3,(H,14,16)
InChIKeyUBQKIFJOOGUFPP-UHFFFAOYSA-N
XLogP2.28
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
CID 113346948
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
CID 103857578
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-2-(2,5-difluorophenyl)propanoate
CID 95278682
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide (CID 520009) is 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide is CC(C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide?
The InChIKey is UBQKIFJOOGUFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-11(2,6-13)14-10(16)8-4-3-7(15(17)18)5-9(8)12/h3-5H,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide?
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide has a molecular weight of 267.67 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 520009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).