2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol

C11H16N2O4 — CID 112649318

IUPAC2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
SMILESCc1cc(NCC(C)(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-9(5-10(4-8)13(16)17)12-6-11(2,15)7-14/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeySOSGEKNRRMBZPT-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.06
Rot. Bonds5

About 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol

2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol (PubChem CID 112649318) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
PubChem CID112649318
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
SMILESCc1cc(NCC(C)(O)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-8-3-9(5-10(4-8)13(16)17)12-6-11(2,15)7-14/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeySOSGEKNRRMBZPT-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-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
2-(3-methyl-5-nitroanilino)-2-phenylpropan-1-ol
CID 105058448
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol?
The IUPAC name of 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol (CID 112649318) is 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol?
The canonical SMILES for 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol is Cc1cc(NCC(C)(O)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol?
The InChIKey is SOSGEKNRRMBZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-3-9(5-10(4-8)13(16)17)12-6-11(2,15)7-14/h3-5,12,14-15H,6-7H2,1-2H3.
What are the key properties of 2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol?
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-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-3-(3-methyl-5-nitroanilino)propane-1,2-diol is sourced from PubChem (CID 112649318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).