methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate

C10H8BrNO5 — CID 171015081

IUPACmethyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(Br)cc1C=O
InChIInChI=1S/C10H8BrNO5/c1-17-10(14)4-6-3-9(12(15)16)8(11)2-7(6)5-13/h2-3,5H,4H2,1H3
InChIKeyTXKLCYCHDHXHIE-UHFFFAOYSA-N
MW302.08 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate

methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate (PubChem CID 171015081) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
PubChem CID171015081
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Namemethyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(Br)cc1C=O
InChIInChI=1S/C10H8BrNO5/c1-17-10(14)4-6-3-9(12(15)16)8(11)2-7(6)5-13/h2-3,5H,4H2,1H3
InChIKeyTXKLCYCHDHXHIE-UHFFFAOYSA-N
XLogP1.89
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
CID 134635476
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate (CID 171015081) is methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])c(Br)cc1C=O.
What is the InChIKey of methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate?
The InChIKey is TXKLCYCHDHXHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c1-17-10(14)4-6-3-9(12(15)16)8(11)2-7(6)5-13/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate?
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate has a molecular weight of 302.08 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate is sourced from PubChem (CID 171015081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).