methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate

C12H14N2O6 — CID 10379023

IUPACmethyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N(C)C(C)=O)cc1OC
InChIInChI=1S/C12H14N2O6/c1-7(15)13(2)9-6-11(19-3)8(12(16)20-4)5-10(9)14(17)18/h5-6H,1-4H3
InChIKeyGCIWSVWHDCSKEA-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate

methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate (PubChem CID 10379023) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
PubChem CID10379023
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N(C)C(C)=O)cc1OC
InChIInChI=1S/C12H14N2O6/c1-7(15)13(2)9-6-11(19-3)8(12(16)20-4)5-10(9)14(17)18/h5-6H,1-4H3
InChIKeyGCIWSVWHDCSKEA-UHFFFAOYSA-N
XLogP1.37
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate
CID 18670273
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
[(8-methyl-8-azoniabicyclo[3.2.1]octan-3-ylidene)amino] 4-(dimethylamino)-2-methoxy-5-nitrobenzoate
CID 3541347
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate?
The IUPAC name of methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate (CID 10379023) is methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate?
The canonical SMILES for methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N(C)C(C)=O)cc1OC.
What is the InChIKey of methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate?
The InChIKey is GCIWSVWHDCSKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(15)13(2)9-6-11(19-3)8(12(16)20-4)5-10(9)14(17)18/h5-6H,1-4H3.
What are the key properties of methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate?
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate has a molecular weight of 282.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 10379023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).