4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol

C9H10Cl2N2O4 — CID 171894171

IUPAC4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESO=[N+]([O-])c1cncc(C(O)C(O)CCCl)c1Cl
InChIInChI=1S/C9H10Cl2N2O4/c10-2-1-7(14)9(15)5-3-12-4-6(8(5)11)13(16)17/h3-4,7,9,14-15H,1-2H2
InChIKeyXZYUDIWPMIVRDS-UHFFFAOYSA-N
MW281.09 g/mol
LogP1.67
Rot. Bonds5

About 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol

4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol (PubChem CID 171894171) has the molecular formula C9H10Cl2N2O4 and a molecular weight of 281.09 g/mol. Its IUPAC name is 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
PubChem CID171894171
Molecular FormulaC9H10Cl2N2O4
Molecular Weight281.09 g/mol
Exact Mass280.00
IUPAC Name4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESO=[N+]([O-])c1cncc(C(O)C(O)CCCl)c1Cl
InChIInChI=1S/C9H10Cl2N2O4/c10-2-1-7(14)9(15)5-3-12-4-6(8(5)11)13(16)17/h3-4,7,9,14-15H,1-2H2
InChIKeyXZYUDIWPMIVRDS-UHFFFAOYSA-N
XLogP1.67
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171894304
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
4-bromo-1-(6-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892378
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870734

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol (CID 171894171) is 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol is O=[N+]([O-])c1cncc(C(O)C(O)CCCl)c1Cl.
What is the InChIKey of 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
The InChIKey is XZYUDIWPMIVRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O4/c10-2-1-7(14)9(15)5-3-12-4-6(8(5)11)13(16)17/h3-4,7,9,14-15H,1-2H2.
What are the key properties of 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol?
4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol has a molecular weight of 281.09 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171894171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).