3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol

C10H13N3O6 — CID 66169292

IUPAC3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6/c1-10(15,6-14)5-11-8-3-2-7(12(16)17)4-9(8)13(18)19/h2-4,11,14-15H,5-6H2,1H3
InChIKeyRVXAWLIGGSIDLO-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.66
Rot. Bonds6

About 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol

3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol (PubChem CID 66169292) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
PubChem CID66169292
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6/c1-10(15,6-14)5-11-8-3-2-7(12(16)17)4-9(8)13(18)19/h2-4,11,14-15H,5-6H2,1H3
InChIKeyRVXAWLIGGSIDLO-UHFFFAOYSA-N
XLogP0.66
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
2-(2,4-dinitroanilino)acetate
CID 4738135
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2-(2,4-dinitroanilino)-N-methylacetamide
CID 60647475
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
2-(2,4-dinitroanilino)ethylazanium
CID 7122512

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol?
The IUPAC name of 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol (CID 66169292) is 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol?
The canonical SMILES for 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol is CC(O)(CO)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol?
The InChIKey is RVXAWLIGGSIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-10(15,6-14)5-11-8-3-2-7(12(16)17)4-9(8)13(18)19/h2-4,11,14-15H,5-6H2,1H3.
What are the key properties of 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol?
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol has a molecular weight of 271.23 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol is sourced from PubChem (CID 66169292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).