N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide

C13H15N3O5 — CID 103725271

IUPACN-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C13H15N3O5/c1-21-8-7-15(6-2-5-14)13(18)10-3-4-11(16(19)20)12(17)9-10/h3-4,9,17H,2,6-8H2,1H3
InChIKeyHRPMHCSJPWJMIL-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.30
Rot. Bonds7

About N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide

N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide (PubChem CID 103725271) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
PubChem CID103725271
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC NameN-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C13H15N3O5/c1-21-8-7-15(6-2-5-14)13(18)10-3-4-11(16(19)20)12(17)9-10/h3-4,9,17H,2,6-8H2,1H3
InChIKeyHRPMHCSJPWJMIL-UHFFFAOYSA-N
XLogP1.30
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 107075274
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
CID 103800309
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 63237307
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N-(2-cyanoethyl)-N-(2-methoxyethyl)-1H-indazole-6-carboxamide
CID 63286734
N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 63237168
4-amino-3-hydroxy-N,N-bis(2-methoxyethyl)benzamide
CID 107074165
N-ethyl-3-hydroxy-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 102741640

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide (CID 103725271) is N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide is COCCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide?
The InChIKey is HRPMHCSJPWJMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-8-7-15(6-2-5-14)13(18)10-3-4-11(16(19)20)12(17)9-10/h3-4,9,17H,2,6-8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide?
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide has a molecular weight of 293.28 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide is sourced from PubChem (CID 103725271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).