3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide

C18H17N3O4 — CID 68955030

IUPAC3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(O)cc(C(C)(C)C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-11-4-5-14(9-16(11)21(24)25)20-17(23)12-6-13(8-15(22)7-12)18(2,3)10-19/h4-9,22H,1-3H3,(H,20,23)
InChIKeyJPQNNIFKQSNFLX-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.66
Rot. Bonds4

About 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide

3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide (PubChem CID 68955030) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
PubChem CID68955030
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(O)cc(C(C)(C)C#N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-11-4-5-14(9-16(11)21(24)25)20-17(23)12-6-13(8-15(22)7-12)18(2,3)10-19/h4-9,22H,1-3H3,(H,20,23)
InChIKeyJPQNNIFKQSNFLX-UHFFFAOYSA-N
XLogP3.66
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
2-cyano-2-methyl-N-(4-methyl-3-nitrophenyl)butanamide
CID 114291021
N-[4-(2-cyanopropan-2-yl)phenyl]-3-hydroxy-4-methylbenzamide
CID 122136192
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[5-[(3,5-ditert-butylbenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
CID 122633400
2-amino-6-chloro-N-(4-methyl-3-nitrophenyl)pyridine-4-carboxamide
CID 62153244
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide (CID 68955030) is 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide is Cc1ccc(NC(=O)c2cc(O)cc(C(C)(C)C#N)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide?
The InChIKey is JPQNNIFKQSNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-4-5-14(9-16(11)21(24)25)20-17(23)12-6-13(8-15(22)7-12)18(2,3)10-19/h4-9,22H,1-3H3,(H,20,23).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide?
3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide has a molecular weight of 339.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-hydroxy-N-(4-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 68955030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).