methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate

C9H7Cl2NO4 — CID 171016970

IUPACmethyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
SMILESCOC(=O)c1c(CCl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-16-9(13)7-5(4-10)2-3-6(8(7)11)12(14)15/h2-3H,4H2,1H3
InChIKeyPXISPKSOSKSUKA-UHFFFAOYSA-N
MW264.06 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate

methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate (PubChem CID 171016970) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
PubChem CID171016970
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Namemethyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
SMILESCOC(=O)c1c(CCl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-16-9(13)7-5(4-10)2-3-6(8(7)11)12(14)15/h2-3H,4H2,1H3
InChIKeyPXISPKSOSKSUKA-UHFFFAOYSA-N
XLogP2.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.77
H-Bond Donors ≤ 50
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

methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
methyl 6-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131401645
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
CID 10832694
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
CID 175347060

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate?
The IUPAC name of methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate (CID 171016970) is methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate is COC(=O)c1c(CCl)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate?
The InChIKey is PXISPKSOSKSUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-16-9(13)7-5(4-10)2-3-6(8(7)11)12(14)15/h2-3H,4H2,1H3.
What are the key properties of methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate?
methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate has a molecular weight of 264.06 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate is sourced from PubChem (CID 171016970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).