methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate

C10H7BrN2O4 — CID 134645992

IUPACmethyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O4/c1-17-10(14)8-3-6(5-12)2-7(4-11)9(8)13(15)16/h2-3H,4H2,1H3
InChIKeyAGALGTWYUASPHN-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.15
Rot. Bonds3

About methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate

methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate (PubChem CID 134645992) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
PubChem CID134645992
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Namemethyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
SMILESCOC(=O)c1cc(C#N)cc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O4/c1-17-10(14)8-3-6(5-12)2-7(4-11)9(8)13(15)16/h2-3H,4H2,1H3
InChIKeyAGALGTWYUASPHN-UHFFFAOYSA-N
XLogP2.15
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.15
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 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 2-(bromomethyl)-4-cyano-6-sulfanylbenzoate
CID 134646008
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
methyl 3-(aminomethyl)-5-cyano-2-methylbenzoate
CID 131493620
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate?
The IUPAC name of methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate (CID 134645992) is methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate is COC(=O)c1cc(C#N)cc(CBr)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate?
The InChIKey is AGALGTWYUASPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-17-10(14)8-3-6(5-12)2-7(4-11)9(8)13(15)16/h2-3H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate?
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate has a molecular weight of 299.08 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate is sourced from PubChem (CID 134645992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).