2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol

C11H16N2O4 — CID 113336507

IUPAC2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
SMILESCc1ccc(NC(C)(CO)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-4-9(10(5-8)13(16)17)12-11(2,6-14)7-15/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeyLDQZZGFTXMWHGY-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.06
Rot. Bonds5

About 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol

2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol (PubChem CID 113336507) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
PubChem CID113336507
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
SMILESCc1ccc(NC(C)(CO)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-4-9(10(5-8)13(16)17)12-11(2,6-14)7-15/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeyLDQZZGFTXMWHGY-UHFFFAOYSA-N
XLogP1.06
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.06
H-Bond Donors ≤ 53
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

2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
4-methyl-N-(2-methylbutan-2-yl)-2-nitroaniline
CID 115763646
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
methyl 3-hydroxy-2-(4-methyl-2-nitroanilino)-2-(4-methylphenyl)propanoate
CID 102228543
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol (CID 113336507) is 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol is Cc1ccc(NC(C)(CO)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol?
The InChIKey is LDQZZGFTXMWHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-3-4-9(10(5-8)13(16)17)12-11(2,6-14)7-15/h3-5,12,14-15H,6-7H2,1-2H3.
What are the key properties of 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol?
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol has a molecular weight of 240.26 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 113336507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).