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

C10H13FN2O4 — CID 168593662

IUPAC3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
SMILESCc1cc([N+](=O)[O-])c(F)cc1NCC(O)CO
InChIInChI=1S/C10H13FN2O4/c1-6-2-10(13(16)17)8(11)3-9(6)12-4-7(15)5-14/h2-3,7,12,14-15H,4-5H2,1H3
InChIKeyOCIUCAVAMBCNNO-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.81
Rot. Bonds5

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

3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol (PubChem CID 168593662) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
PubChem CID168593662
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
SMILESCc1cc([N+](=O)[O-])c(F)cc1NCC(O)CO
InChIInChI=1S/C10H13FN2O4/c1-6-2-10(13(16)17)8(11)3-9(6)12-4-7(15)5-14/h2-3,7,12,14-15H,4-5H2,1H3
InChIKeyOCIUCAVAMBCNNO-UHFFFAOYSA-N
XLogP0.81
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.81
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

3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
3-[3-fluoro-4-nitro-2-(trifluoromethoxy)anilino]propane-1,2-diol
CID 168593945
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol?
The IUPAC name of 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol (CID 168593662) is 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol?
The canonical SMILES for 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol is Cc1cc([N+](=O)[O-])c(F)cc1NCC(O)CO.
What is the InChIKey of 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol?
The InChIKey is OCIUCAVAMBCNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-6-2-10(13(16)17)8(11)3-9(6)12-4-7(15)5-14/h2-3,7,12,14-15H,4-5H2,1H3.
What are the key properties of 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol?
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol has a molecular weight of 244.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol is sourced from PubChem (CID 168593662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).