3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide

C10H7Cl2N3O3 — CID 113346760

IUPAC3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
SMILESCC(C#N)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7Cl2N3O3/c1-5(4-13)14-10(16)6-2-7(11)9(12)8(3-6)15(17)18/h2-3,5H,1H3,(H,14,16)
InChIKeyMQEYDUGZRBDQFZ-UHFFFAOYSA-N
MW288.09 g/mol
LogP2.54
Rot. Bonds3

About 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide

3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide (PubChem CID 113346760) has the molecular formula C10H7Cl2N3O3 and a molecular weight of 288.09 g/mol. Its IUPAC name is 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
PubChem CID113346760
Molecular FormulaC10H7Cl2N3O3
Molecular Weight288.09 g/mol
Exact Mass286.99
IUPAC Name3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
SMILESCC(C#N)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7Cl2N3O3/c1-5(4-13)14-10(16)6-2-7(11)9(12)8(3-6)15(17)18/h2-3,5H,1H3,(H,14,16)
InChIKeyMQEYDUGZRBDQFZ-UHFFFAOYSA-N
XLogP2.54
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 52.54
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-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
3,4-dichloro-N-(2-cyanopropan-2-yl)-5-nitrobenzamide
CID 103857578
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3-chloro-N-(1-cyanoethyl)-4-methylbenzamide
CID 63195497
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide (CID 113346760) is 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide is CC(C#N)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide?
The InChIKey is MQEYDUGZRBDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O3/c1-5(4-13)14-10(16)6-2-7(11)9(12)8(3-6)15(17)18/h2-3,5H,1H3,(H,14,16).
What are the key properties of 3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide?
3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide has a molecular weight of 288.09 g/mol, XLogP of 2.54, 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-(1-cyanoethyl)-5-nitrobenzamide is sourced from PubChem (CID 113346760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).