4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol

C11H14ClNO4 — CID 171894280

IUPAC4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
SMILESCc1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO4/c1-7-4-8(6-9(5-7)13(16)17)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2-3H2,1H3
InChIKeySROALSYKBDOERE-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.93
Rot. Bonds5

About 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol

4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol (PubChem CID 171894280) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
PubChem CID171894280
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
SMILESCc1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO4/c1-7-4-8(6-9(5-7)13(16)17)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2-3H2,1H3
InChIKeySROALSYKBDOERE-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

3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one
CID 131400038
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde
CID 171890933
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine
CID 142963025
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol (CID 171894280) is 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol is Cc1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol?
The InChIKey is SROALSYKBDOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-7-4-8(6-9(5-7)13(16)17)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2-3H2,1H3.
What are the key properties of 4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol?
4-chloro-1-(3-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-(3-methyl-5-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171894280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).