methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate

C10H7ClN2O4 — CID 134646450

IUPACmethyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C#N)cc1CCl
InChIInChI=1S/C10H7ClN2O4/c1-17-10(14)8-3-9(13(15)16)7(5-12)2-6(8)4-11/h2-3H,4H2,1H3
InChIKeyQFKJQSYNMHNUJH-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.99
Rot. Bonds3

About methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate

methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate (PubChem CID 134646450) has the molecular formula C10H7ClN2O4 and a molecular weight of 254.63 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
PubChem CID134646450
Molecular FormulaC10H7ClN2O4
Molecular Weight254.63 g/mol
Exact Mass254.01
IUPAC Namemethyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(C#N)cc1CCl
InChIInChI=1S/C10H7ClN2O4/c1-17-10(14)8-3-9(13(15)16)7(5-12)2-6(8)4-11/h2-3H,4H2,1H3
InChIKeyQFKJQSYNMHNUJH-UHFFFAOYSA-N
XLogP1.99
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate (CID 134646450) is methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate?
The InChIKey is QFKJQSYNMHNUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4/c1-17-10(14)8-3-9(13(15)16)7(5-12)2-6(8)4-11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate?
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate has a molecular weight of 254.63 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate is sourced from PubChem (CID 134646450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).