3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide

C11H9Cl2N3O3 — CID 103857578

IUPAC3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
SMILESCC(C)(C#N)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9Cl2N3O3/c1-11(2,5-14)15-10(17)6-3-7(12)9(13)8(4-6)16(18)19/h3-4H,1-2H3,(H,15,17)
InChIKeyQOALURTVNUZCFP-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.93
Rot. Bonds3

About 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide

3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide (PubChem CID 103857578) has the molecular formula C11H9Cl2N3O3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
PubChem CID103857578
Molecular FormulaC11H9Cl2N3O3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
SMILESCC(C)(C#N)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9Cl2N3O3/c1-11(2,5-14)15-10(17)6-3-7(12)9(13)8(4-6)16(18)19/h3-4H,1-2H3,(H,15,17)
InChIKeyQOALURTVNUZCFP-UHFFFAOYSA-N
XLogP2.93
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.93
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

3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
CID 113346760
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
3,4-dichloro-N-(2-chlorophenyl)-5-nitrobenzamide
CID 43215262
3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide
CID 71357884
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 106244981
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
3-(2-chloro-4-nitrophenoxy)-N-(2-cyanopropan-2-yl)benzamide
CID 68668962

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide (CID 103857578) is 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide is CC(C)(C#N)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide?
The InChIKey is QOALURTVNUZCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3/c1-11(2,5-14)15-10(17)6-3-7(12)9(13)8(4-6)16(18)19/h3-4H,1-2H3,(H,15,17).
What are the key properties of 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide?
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide has a molecular weight of 302.12 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 103857578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).