3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol

C10H15N3O4 — CID 23500034

IUPAC3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
SMILESCc1cc(N)c([N+](=O)[O-])cc1NCC(O)CO
InChIInChI=1S/C10H15N3O4/c1-6-2-8(11)10(13(16)17)3-9(6)12-4-7(15)5-14/h2-3,7,12,14-15H,4-5,11H2,1H3
InChIKeyYKGRRGVDHWGTLV-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.25
Rot. Bonds5

About 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol

3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol (PubChem CID 23500034) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
PubChem CID23500034
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
SMILESCc1cc(N)c([N+](=O)[O-])cc1NCC(O)CO
InChIInChI=1S/C10H15N3O4/c1-6-2-8(11)10(13(16)17)3-9(6)12-4-7(15)5-14/h2-3,7,12,14-15H,4-5,11H2,1H3
InChIKeyYKGRRGVDHWGTLV-UHFFFAOYSA-N
XLogP0.25
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
N-(2-ethylbutyl)-2,4-dimethyl-5-nitroaniline
CID 113449716
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
N-(4-amino-2-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 18413392
CID 87923408
CID 87923408

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol?
The IUPAC name of 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol (CID 23500034) is 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol is Cc1cc(N)c([N+](=O)[O-])cc1NCC(O)CO.
What is the InChIKey of 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol?
The InChIKey is YKGRRGVDHWGTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6-2-8(11)10(13(16)17)3-9(6)12-4-7(15)5-14/h2-3,7,12,14-15H,4-5,11H2,1H3.
What are the key properties of 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol?
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol has a molecular weight of 241.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol is sourced from PubChem (CID 23500034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).