2-methyl-1-(2-nitroanilino)pentan-2-ol

C12H18N2O3 — CID 113234749

IUPAC2-methyl-1-(2-nitroanilino)pentan-2-ol
SMILESCCCC(C)(O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-8-12(2,15)9-13-10-6-4-5-7-11(10)14(16)17/h4-7,13,15H,3,8-9H2,1-2H3
InChIKeyKLCUCHVORFQCKR-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-1-(2-nitroanilino)pentan-2-ol

2-methyl-1-(2-nitroanilino)pentan-2-ol (PubChem CID 113234749) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-1-(2-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(2-nitroanilino)pentan-2-ol
PubChem CID113234749
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-1-(2-nitroanilino)pentan-2-ol
SMILESCCCC(C)(O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-8-12(2,15)9-13-10-6-4-5-7-11(10)14(16)17/h4-7,13,15H,3,8-9H2,1-2H3
InChIKeyKLCUCHVORFQCKR-UHFFFAOYSA-N
XLogP2.56
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.56
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-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
2-methyl-1-[(8-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106290733
N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624312
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
CID 63858648
N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
CID 106290157
2,2-difluoro-N'-(2-nitrophenyl)propane-1,3-diamine
CID 114384183
2-(2-nitroanilino)-N-propylacetamide
CID 43398638
1-(3,5-difluoro-2-nitroanilino)-2-methylpentan-2-ol
CID 106290675
propyl 2-(2-nitroanilino)acetate
CID 175410298
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
N-(2-methylbutyl)-2-nitroaniline
CID 43718114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-nitroanilino)pentan-2-ol?
The IUPAC name of 2-methyl-1-(2-nitroanilino)pentan-2-ol (CID 113234749) is 2-methyl-1-(2-nitroanilino)pentan-2-ol.
What is the SMILES notation for 2-methyl-1-(2-nitroanilino)pentan-2-ol?
The canonical SMILES for 2-methyl-1-(2-nitroanilino)pentan-2-ol is CCCC(C)(O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(2-nitroanilino)pentan-2-ol?
The InChIKey is KLCUCHVORFQCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-8-12(2,15)9-13-10-6-4-5-7-11(10)14(16)17/h4-7,13,15H,3,8-9H2,1-2H3.
What are the key properties of 2-methyl-1-(2-nitroanilino)pentan-2-ol?
2-methyl-1-(2-nitroanilino)pentan-2-ol has a molecular weight of 238.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-nitroanilino)pentan-2-ol is sourced from PubChem (CID 113234749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).