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

C12H18ClN3O6 — CID 22320962

IUPAC3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(NCC(O)CO)c(Cl)cc1NCC(O)CO
InChIInChI=1S/C12H18ClN3O6/c13-9-1-11(15-4-8(20)6-18)12(16(21)22)2-10(9)14-3-7(19)5-17/h1-2,7-8,14-15,17-20H,3-6H2
InChIKeyIJBOVPNSQXXDJB-UHFFFAOYSA-N
MW335.74 g/mol
LogP-0.22
Rot. Bonds9

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

3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol (PubChem CID 22320962) has the molecular formula C12H18ClN3O6 and a molecular weight of 335.74 g/mol. Its IUPAC name is 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol
PubChem CID22320962
Molecular FormulaC12H18ClN3O6
Molecular Weight335.74 g/mol
Exact Mass335.09
IUPAC Name3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(NCC(O)CO)c(Cl)cc1NCC(O)CO
InChIInChI=1S/C12H18ClN3O6/c13-9-1-11(15-4-8(20)6-18)12(16(21)22)2-10(9)14-3-7(19)5-17/h1-2,7-8,14-15,17-20H,3-6H2
InChIKeyIJBOVPNSQXXDJB-UHFFFAOYSA-N
XLogP-0.22
TPSA148.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.74
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

HC Yellow no. 12
CID 5182864
4-Chloro-5-morpholino-2-nitroaniline
CID 3779330
HC Yellow no. 10
CID 3621694
2-((4-Amino-2-chloro-5-nitrophenyl)amino)ethanol
CID 5490271
1,2-Propanediol, 3-((4-amino-2-chloro-5-nitrophenyl)amino)-
CID 9903344
HC Blue 10
CID 21832405
3-((4-Chloro-2-nitrophenyl)amino)propan-1-ol
CID 603976
2-((2-((2-Chloro-4-nitrophenyl)amino)ethyl)(2,4-dinitrophenyl)amino)ethanol
CID 3111396
HC Blue No. 6
CID 5463774
2-((2-(4-Chloro-2-nitroanilino)ethyl)amino)ethanol
CID 2829606
Acetamide, N-[4-chloro-2-[2-(2-chloro-4-nitrophenyl)diazenyl]-5-[(2-hydroxypropyl)amino]phenyl]-
CID 51368
3-(N-Methyl-N-(4-methylamino-3-nitrophenyl)amino)propane-1,2-diol hydrochloride
CID 5463775

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol?
The IUPAC name of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol (CID 22320962) is 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol?
The canonical SMILES for 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol is O=[N+]([O-])c1cc(NCC(O)CO)c(Cl)cc1NCC(O)CO.
What is the InChIKey of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol?
The InChIKey is IJBOVPNSQXXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O6/c13-9-1-11(15-4-8(20)6-18)12(16(21)22)2-10(9)14-3-7(19)5-17/h1-2,7-8,14-15,17-20H,3-6H2.
What are the key properties of 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol?
3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol has a molecular weight of 335.74 g/mol, XLogP of -0.22, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2,3-dihydroxypropylamino)-5-nitroanilino]propane-1,2-diol is sourced from PubChem (CID 22320962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).