4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol

C11H14ClNO4 — CID 171894274

IUPAC4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
SMILESCc1ccc([N+](=O)[O-])cc1C(O)C(O)CCCl
InChIInChI=1S/C11H14ClNO4/c1-7-2-3-8(13(16)17)6-9(7)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5H2,1H3
InChIKeyFWJJYUTYZUYJGH-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.93
Rot. Bonds5

About 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol

4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol (PubChem CID 171894274) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
PubChem CID171894274
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
SMILESCc1ccc([N+](=O)[O-])cc1C(O)C(O)CCCl
InChIInChI=1S/C11H14ClNO4/c1-7-2-3-8(13(16)17)6-9(7)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5H2,1H3
InChIKeyFWJJYUTYZUYJGH-UHFFFAOYSA-N
XLogP1.93
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.93
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

2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
1-(5-bromo-2-methylphenyl)-4-chlorobutane-1,2-diol
CID 171894867
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol (CID 171894274) is 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol is Cc1ccc([N+](=O)[O-])cc1C(O)C(O)CCCl.
What is the InChIKey of 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol?
The InChIKey is FWJJYUTYZUYJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-7-2-3-8(13(16)17)6-9(7)11(15)10(14)4-5-12/h2-3,6,10-11,14-15H,4-5H2,1H3.
What are the key properties of 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol?
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol has a molecular weight of 259.69 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171894274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).