methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate

C12H14ClNO6 — CID 171863040

IUPACmethyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(O)C(O)CCl)c1C
InChIInChI=1S/C12H14ClNO6/c1-6-8(11(16)10(15)5-13)3-7(14(18)19)4-9(6)12(17)20-2/h3-4,10-11,15-16H,5H2,1-2H3
InChIKeyINECMQIEUJUIDD-UHFFFAOYSA-N
MW303.70 g/mol
LogP1.32
Rot. Bonds5

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

methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate (PubChem CID 171863040) has the molecular formula C12H14ClNO6 and a molecular weight of 303.70 g/mol. Its IUPAC name is methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
PubChem CID171863040
Molecular FormulaC12H14ClNO6
Molecular Weight303.70 g/mol
Exact Mass303.05
IUPAC Namemethyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc(C(O)C(O)CCl)c1C
InChIInChI=1S/C12H14ClNO6/c1-6-8(11(16)10(15)5-13)3-7(14(18)19)4-9(6)12(17)20-2/h3-4,10-11,15-16H,5H2,1-2H3
InChIKeyINECMQIEUJUIDD-UHFFFAOYSA-N
XLogP1.32
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 51.32
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-(3-azido-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate
CID 170827028
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
methyl 2-bromo-3-chloro-5-nitrobenzoate
CID 81445922
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate (CID 171863040) is methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc(C(O)C(O)CCl)c1C.
What is the InChIKey of methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
The InChIKey is INECMQIEUJUIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6/c1-6-8(11(16)10(15)5-13)3-7(14(18)19)4-9(6)12(17)20-2/h3-4,10-11,15-16H,5H2,1-2H3.
What are the key properties of methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate?
methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate has a molecular weight of 303.70 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-1,2-dihydroxypropyl)-2-methyl-5-nitrobenzoate is sourced from PubChem (CID 171863040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).