2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

C13H17N3O5 — CID 103746406

IUPAC2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CN(C)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17N3O5/c1-8(2)14-11(17)7-15(3)13(19)9-5-4-6-10(12(9)18)16(20)21/h4-6,8,18H,7H2,1-3H3,(H,14,17)
InChIKeyXZXRJKWNBBISDG-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.90
Rot. Bonds5

About 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide

2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 103746406) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
PubChem CID103746406
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)NC(=O)CN(C)C(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17N3O5/c1-8(2)14-11(17)7-15(3)13(19)9-5-4-6-10(12(9)18)16(20)21/h4-6,8,18H,7H2,1-3H3,(H,14,17)
InChIKeyXZXRJKWNBBISDG-UHFFFAOYSA-N
XLogP0.90
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.90
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

N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481
ethyl 2-[(2-hydroxy-3-nitrobenzoyl)-methylamino]acetate
CID 103746415
2-(dimethylamino)-N-methyl-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 18086709
N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475347
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
2-hydroxy-N-methyl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103800115
N-ethyl-2-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 103799970
3-bromo-2-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 113361108
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
2-hydroxy-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 103799855
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide (CID 103746406) is 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is CC(C)NC(=O)CN(C)C(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is XZXRJKWNBBISDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)14-11(17)7-15(3)13(19)9-5-4-6-10(12(9)18)16(20)21/h4-6,8,18H,7H2,1-3H3,(H,14,17).
What are the key properties of 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide?
2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 295.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 103746406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).