N-(1-hydroxypropan-2-yl)-3-nitrobenzamide

C10H12N2O4 — CID 18712222

IUPACN-(1-hydroxypropan-2-yl)-3-nitrobenzamide
SMILESCC(CO)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-7(6-13)11-10(14)8-3-2-4-9(5-8)12(15)16/h2-5,7,13H,6H2,1H3,(H,11,14)
InChIKeyJCPBKGCDKKABSH-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.71
Rot. Bonds4

About N-(1-hydroxypropan-2-yl)-3-nitrobenzamide

N-(1-hydroxypropan-2-yl)-3-nitrobenzamide (PubChem CID 18712222) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-3-nitrobenzamide
PubChem CID18712222
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC NameN-(1-hydroxypropan-2-yl)-3-nitrobenzamide
SMILESCC(CO)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4/c1-7(6-13)11-10(14)8-3-2-4-9(5-8)12(15)16/h2-5,7,13H,6H2,1H3,(H,11,14)
InChIKeyJCPBKGCDKKABSH-UHFFFAOYSA-N
XLogP0.71
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 99994913
N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 132650571
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
CID 114177838
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-3-nitrobenzamide (CID 18712222) is N-(1-hydroxypropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-3-nitrobenzamide is CC(CO)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The InChIKey is JCPBKGCDKKABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-7(6-13)11-10(14)8-3-2-4-9(5-8)12(15)16/h2-5,7,13H,6H2,1H3,(H,11,14).
What are the key properties of N-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide has a molecular weight of 224.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 18712222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).