methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate

C15H12BrNO4 — CID 67305902

IUPACmethyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1CBr
InChIInChI=1S/C15H12BrNO4/c1-21-15(18)14-7-4-11(8-12(14)9-16)10-2-5-13(6-3-10)17(19)20/h2-8H,9H2,1H3
InChIKeyDPWCCZHTZVTVQF-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.94
Rot. Bonds4

About methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate

methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate (PubChem CID 67305902) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
PubChem CID67305902
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Namemethyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1CBr
InChIInChI=1S/C15H12BrNO4/c1-21-15(18)14-7-4-11(8-12(14)9-16)10-2-5-13(6-3-10)17(19)20/h2-8H,9H2,1H3
InChIKeyDPWCCZHTZVTVQF-UHFFFAOYSA-N
XLogP3.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.94
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-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 3-(bromomethyl)-2-chloro-5-nitrobenzoate
CID 171014420
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 4-bromo-2-(bromomethyl)-5-nitrobenzoate
CID 155895484
methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
CID 171545786
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate
CID 171545847

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate (CID 67305902) is methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate is COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate?
The InChIKey is DPWCCZHTZVTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-21-15(18)14-7-4-11(8-12(14)9-16)10-2-5-13(6-3-10)17(19)20/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate?
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate has a molecular weight of 350.17 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate is sourced from PubChem (CID 67305902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).