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

C10H14N2O4 — CID 66176067

IUPAC3-(4-methyl-3-nitroanilino)propane-1,2-diol
SMILESCc1ccc(NCC(O)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-7-2-3-8(4-10(7)12(15)16)11-5-9(14)6-13/h2-4,9,11,13-14H,5-6H2,1H3
InChIKeyQYTFUVVLDFHTSE-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.67
Rot. Bonds5

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

3-(4-methyl-3-nitroanilino)propane-1,2-diol (PubChem CID 66176067) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(4-methyl-3-nitroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-methyl-3-nitroanilino)propane-1,2-diol
PubChem CID66176067
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(4-methyl-3-nitroanilino)propane-1,2-diol
SMILESCc1ccc(NCC(O)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4/c1-7-2-3-8(4-10(7)12(15)16)11-5-9(14)6-13/h2-4,9,11,13-14H,5-6H2,1H3
InChIKeyQYTFUVVLDFHTSE-UHFFFAOYSA-N
XLogP0.67
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.67
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
CID 168594970
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
4-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitroanilino)propane-1,2-diol?
The IUPAC name of 3-(4-methyl-3-nitroanilino)propane-1,2-diol (CID 66176067) is 3-(4-methyl-3-nitroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-methyl-3-nitroanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-methyl-3-nitroanilino)propane-1,2-diol is Cc1ccc(NCC(O)CO)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitroanilino)propane-1,2-diol?
The InChIKey is QYTFUVVLDFHTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-7-2-3-8(4-10(7)12(15)16)11-5-9(14)6-13/h2-4,9,11,13-14H,5-6H2,1H3.
What are the key properties of 3-(4-methyl-3-nitroanilino)propane-1,2-diol?
3-(4-methyl-3-nitroanilino)propane-1,2-diol has a molecular weight of 226.23 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitroanilino)propane-1,2-diol is sourced from PubChem (CID 66176067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).