methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate

C10H7BrN2O4 — CID 53419569

IUPACmethyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1Br
InChIInChI=1S/C10H7BrN2O4/c1-17-10(14)7-5-9(13(15)16)6(2-3-12)4-8(7)11/h4-5H,2H2,1H3
InChIKeySWZLOSFMAQIGEX-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate

methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate (PubChem CID 53419569) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
PubChem CID53419569
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Namemethyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1Br
InChIInChI=1S/C10H7BrN2O4/c1-17-10(14)7-5-9(13(15)16)6(2-3-12)4-8(7)11/h4-5H,2H2,1H3
InChIKeySWZLOSFMAQIGEX-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 4-(aminomethyl)-2-cyano-5-nitrobenzoate
CID 134645619
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate (CID 53419569) is methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate?
The InChIKey is SWZLOSFMAQIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-17-10(14)7-5-9(13(15)16)6(2-3-12)4-8(7)11/h4-5H,2H2,1H3.
What are the key properties of methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate?
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate has a molecular weight of 299.08 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate is sourced from PubChem (CID 53419569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).