methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate

C18H18N2O7 — CID 1297890

IUPACmethyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-25-15-9-12(18(22)27-3)13(10-16(15)26-2)19-17(21)8-11-6-4-5-7-14(11)20(23)24/h4-7,9-10H,8H2,1-3H3,(H,19,21)
InChIKeyGCDNKOMKMUVTPZ-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.58
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate (PubChem CID 1297890) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate
PubChem CID1297890
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Namemethyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-25-15-9-12(18(22)27-3)13(10-16(15)26-2)19-17(21)8-11-6-4-5-7-14(11)20(23)24/h4-7,9-10H,8H2,1-3H3,(H,19,21)
InChIKeyGCDNKOMKMUVTPZ-UHFFFAOYSA-N
XLogP2.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate (CID 1297890) is methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
The InChIKey is GCDNKOMKMUVTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-15-9-12(18(22)27-3)13(10-16(15)26-2)19-17(21)8-11-6-4-5-7-14(11)20(23)24/h4-7,9-10H,8H2,1-3H3,(H,19,21).
What are the key properties of methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate has a molecular weight of 374.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[2-(2-nitrophenyl)acetyl]amino]benzoate is sourced from PubChem (CID 1297890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).