3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol

C12H18ClN3O7 — CID 91447366

IUPAC3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(NCC(O)CO)c(Cl)c(O)c1NCC(O)CO
InChIInChI=1S/C12H18ClN3O7/c13-10-8(14-2-6(19)4-17)1-9(16(22)23)11(12(10)21)15-3-7(20)5-18/h1,6-7,14-15,17-21H,2-5H2
InChIKeyHYSYIPOGYXZDKC-UHFFFAOYSA-N
MW351.74 g/mol
LogP-0.52
Rot. Bonds9

About 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol

3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol (PubChem CID 91447366) has the molecular formula C12H18ClN3O7 and a molecular weight of 351.74 g/mol. Its IUPAC name is 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
PubChem CID91447366
Molecular FormulaC12H18ClN3O7
Molecular Weight351.74 g/mol
Exact Mass351.08
IUPAC Name3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(NCC(O)CO)c(Cl)c(O)c1NCC(O)CO
InChIInChI=1S/C12H18ClN3O7/c13-10-8(14-2-6(19)4-17)1-9(16(22)23)11(12(10)21)15-3-7(20)5-18/h1,6-7,14-15,17-21H,2-5H2
InChIKeyHYSYIPOGYXZDKC-UHFFFAOYSA-N
XLogP-0.52
TPSA168.35 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.74
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(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
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
5-(2,3-dihydroxypropylamino)-4-hydroxy-3-nitro-1H-pyridin-2-one
CID 71594897
3-(3,4,6-trifluoro-2-nitroanilino)propane-1,2-diol
CID 168594296
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-(2-chloro-3,5-difluoroanilino)propane-1,2-diol
CID 168593942
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol?
The IUPAC name of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol (CID 91447366) is 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol?
The canonical SMILES for 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol is O=[N+]([O-])c1cc(NCC(O)CO)c(Cl)c(O)c1NCC(O)CO.
What is the InChIKey of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol?
The InChIKey is HYSYIPOGYXZDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O7/c13-10-8(14-2-6(19)4-17)1-9(16(22)23)11(12(10)21)15-3-7(20)5-18/h1,6-7,14-15,17-21H,2-5H2.
What are the key properties of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol?
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol has a molecular weight of 351.74 g/mol, XLogP of -0.52, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol is sourced from PubChem (CID 91447366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).