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

C13H15N3O5 — CID 103800309

IUPACN-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H15N3O5/c1-21-9-8-15(7-3-6-14)13(18)10-4-2-5-11(12(10)17)16(19)20/h2,4-5,17H,3,7-9H2,1H3
InChIKeyPCKUNESOBZWOPI-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.30
Rot. Bonds7

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

N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 103800309) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID103800309
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC NameN-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H15N3O5/c1-21-9-8-15(7-3-6-14)13(18)10-4-2-5-11(12(10)17)16(19)20/h2,4-5,17H,3,7-9H2,1H3
InChIKeyPCKUNESOBZWOPI-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

N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)-4-nitrobenzamide
CID 103725271
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
N-(2-cyanoethyl)-2-nitro-N-(2-phenylethyl)benzamide
CID 54790308
N-(2-cyanoethyl)-N-(2-methoxyethyl)quinoxaline-5-carboxamide
CID 104578268
2-hydroxy-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 60653742
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylpyridine-3-carboxamide
CID 55172677
2-hydroxy-3-nitro-N,N-bis(prop-2-enyl)benzamide
CID 103800385
2-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-sulfanylbenzamide
CID 107029635
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide (CID 103800309) is N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is PCKUNESOBZWOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-21-9-8-15(7-3-6-14)13(18)10-4-2-5-11(12(10)17)16(19)20/h2,4-5,17H,3,7-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide?
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-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)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 103800309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).