methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate

C11H11NO5 — CID 171024715

IUPACmethyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1c(C)cc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H11NO5/c1-7-3-9(12(15)16)4-8(6-13)10(7)5-11(14)17-2/h3-4,6H,5H2,1-2H3
InChIKeyLCYNINKLNFBQKZ-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.43
Rot. Bonds4

About methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate

methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate (PubChem CID 171024715) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
PubChem CID171024715
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1c(C)cc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H11NO5/c1-7-3-9(12(15)16)4-8(6-13)10(7)5-11(14)17-2/h3-4,6H,5H2,1-2H3
InChIKeyLCYNINKLNFBQKZ-UHFFFAOYSA-N
XLogP1.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.43
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-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate
CID 171022946
methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
CID 171030727

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate (CID 171024715) is methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate is COC(=O)Cc1c(C)cc([N+](=O)[O-])cc1C=O.
What is the InChIKey of methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate?
The InChIKey is LCYNINKLNFBQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7-3-9(12(15)16)4-8(6-13)10(7)5-11(14)17-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate?
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate has a molecular weight of 237.21 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate is sourced from PubChem (CID 171024715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).