methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate

C12H14ClNO6 — CID 171894761

IUPACmethyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO6/c1-20-12(17)8-4-7(5-9(6-8)14(18)19)11(16)10(15)2-3-13/h4-6,10-11,15-16H,2-3H2,1H3
InChIKeyJOPGBKLGZIWVFO-UHFFFAOYSA-N
MW303.70 g/mol
LogP1.40
Rot. Bonds6

About methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate

methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate (PubChem CID 171894761) has the molecular formula C12H14ClNO6 and a molecular weight of 303.70 g/mol. Its IUPAC name is methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
PubChem CID171894761
Molecular FormulaC12H14ClNO6
Molecular Weight303.70 g/mol
Exact Mass303.05
IUPAC Namemethyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO6/c1-20-12(17)8-4-7(5-9(6-8)14(18)19)11(16)10(15)2-3-13/h4-6,10-11,15-16H,2-3H2,1H3
InChIKeyJOPGBKLGZIWVFO-UHFFFAOYSA-N
XLogP1.40
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate (CID 171894761) is methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate is COC(=O)c1cc(C(O)C(O)CCCl)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate?
The InChIKey is JOPGBKLGZIWVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6/c1-20-12(17)8-4-7(5-9(6-8)14(18)19)11(16)10(15)2-3-13/h4-6,10-11,15-16H,2-3H2,1H3.
What are the key properties of methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate?
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate has a molecular weight of 303.70 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate is sourced from PubChem (CID 171894761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).