2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol

C12H16N2O5 — CID 2848917

IUPAC2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
SMILESCc1ccc([N+](=O)[O-])cc1NC1CC(O)C(CO)O1
InChIInChI=1S/C12H16N2O5/c1-7-2-3-8(14(17)18)4-9(7)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-16H,5-6H2,1H3
InChIKeyXGKMKROZJTWHQZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.78
Rot. Bonds4

About 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol

2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol (PubChem CID 2848917) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
PubChem CID2848917
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
SMILESCc1ccc([N+](=O)[O-])cc1NC1CC(O)C(CO)O1
InChIInChI=1S/C12H16N2O5/c1-7-2-3-8(14(17)18)4-9(7)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-16H,5-6H2,1H3
InChIKeyXGKMKROZJTWHQZ-UHFFFAOYSA-N
XLogP0.78
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.78
H-Bond Donors ≤ 53
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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 22524556
2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
CID 163137734
N-(2-methyl-5-nitrophenyl)adamantan-2-amine
CID 43718569
N-(2,5-dimethylcyclohexyl)-2-methyl-5-nitroaniline
CID 64762432
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol (CID 2848917) is 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol is Cc1ccc([N+](=O)[O-])cc1NC1CC(O)C(CO)O1.
What is the InChIKey of 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol?
The InChIKey is XGKMKROZJTWHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7-2-3-8(14(17)18)4-9(7)13-12-5-10(16)11(6-15)19-12/h2-4,10-13,15-16H,5-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol?
2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol has a molecular weight of 268.27 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol is sourced from PubChem (CID 2848917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).