3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide

C13H14ClN3O4 — CID 78995910

IUPAC3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O4/c1-21-6-5-16(4-2-3-15)13(18)10-7-11(14)9-12(8-10)17(19)20/h7-9H,2,4-6H2,1H3
InChIKeyMKCYLXRZMHLLNV-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.25
Rot. Bonds7

About 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide

3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide (PubChem CID 78995910) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
PubChem CID78995910
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O4/c1-21-6-5-16(4-2-3-15)13(18)10-7-11(14)9-12(8-10)17(19)20/h7-9H,2,4-6H2,1H3
InChIKeyMKCYLXRZMHLLNV-UHFFFAOYSA-N
XLogP2.25
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
CID 78994399
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 107075274
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
CID 103800309
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63286185
N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 63237168
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide (CID 78995910) is 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide is COCCN(CCC#N)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide?
The InChIKey is MKCYLXRZMHLLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-21-6-5-16(4-2-3-15)13(18)10-7-11(14)9-12(8-10)17(19)20/h7-9H,2,4-6H2,1H3.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide?
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide has a molecular weight of 311.73 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 78995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).