3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol

C9H9Cl2NO4 — CID 171862476

IUPAC3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1cc(Cl)ccc1C(O)C(O)CCl
InChIInChI=1S/C9H9Cl2NO4/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12(15)16/h1-3,8-9,13-14H,4H2
InChIKeyZNWKNZOHVCTHOV-UHFFFAOYSA-N
MW266.08 g/mol
LogP1.88
Rot. Bonds4

About 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol

3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol (PubChem CID 171862476) has the molecular formula C9H9Cl2NO4 and a molecular weight of 266.08 g/mol. Its IUPAC name is 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
PubChem CID171862476
Molecular FormulaC9H9Cl2NO4
Molecular Weight266.08 g/mol
Exact Mass264.99
IUPAC Name3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
SMILESO=[N+]([O-])c1cc(Cl)ccc1C(O)C(O)CCl
InChIInChI=1S/C9H9Cl2NO4/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12(15)16/h1-3,8-9,13-14H,4H2
InChIKeyZNWKNZOHVCTHOV-UHFFFAOYSA-N
XLogP1.88
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899617
methyl 4-(4-chloro-2-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896033
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
3-(4-chloro-2-nitrophenyl)-4-ethoxy-4-hydroxybutan-2-one
CID 129100096
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol (CID 171862476) is 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol is O=[N+]([O-])c1cc(Cl)ccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
The InChIKey is ZNWKNZOHVCTHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO4/c10-4-8(13)9(14)6-2-1-5(11)3-7(6)12(15)16/h1-3,8-9,13-14H,4H2.
What are the key properties of 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol?
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol has a molecular weight of 266.08 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171862476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).