methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate

C11H12BrNO4 — CID 112557915

IUPACmethyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
SMILESCOC(=O)C(Br)Cc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-7-3-4-10(13(15)16)8(5-7)6-9(12)11(14)17-2/h3-5,9H,6H2,1-2H3
InChIKeyLYDHXVZXZQMFRL-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate

methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate (PubChem CID 112557915) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
PubChem CID112557915
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Namemethyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
SMILESCOC(=O)C(Br)Cc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-7-3-4-10(13(15)16)8(5-7)6-9(12)11(14)17-2/h3-5,9H,6H2,1-2H3
InChIKeyLYDHXVZXZQMFRL-UHFFFAOYSA-N
XLogP2.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.38
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

ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914
methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
trimethoxy-[(5-methyl-2-nitrophenyl)methyl]silane
CID 170560619
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
CID 87975197
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate (CID 112557915) is methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate is COC(=O)C(Br)Cc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate?
The InChIKey is LYDHXVZXZQMFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7-3-4-10(13(15)16)8(5-7)6-9(12)11(14)17-2/h3-5,9H,6H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate?
methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate has a molecular weight of 302.12 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate is sourced from PubChem (CID 112557915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).