4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid

C16H20N2O8 — CID 120542058

IUPAC4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H20N2O8/c1-24-12-7-10(11(18(22)23)8-13(12)25-2)14(19)17-9-16(15(20)21)3-5-26-6-4-16/h7-8H,3-6,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyITTHJNIHBKRKNE-UHFFFAOYSA-N
MW368.34 g/mol
LogP1.22
Rot. Bonds7

About 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542058) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542058
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCOc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H20N2O8/c1-24-12-7-10(11(18(22)23)8-13(12)25-2)14(19)17-9-16(15(20)21)3-5-26-6-4-16/h7-8H,3-6,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyITTHJNIHBKRKNE-UHFFFAOYSA-N
XLogP1.22
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
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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Related Compounds

4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
4-[[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120543129
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927631
N-(1-adamantylmethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9047126
4-[[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120690062
4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542786
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
1-[[(2-amino-5-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450797
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 120542058) is 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid is COc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ITTHJNIHBKRKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-24-12-7-10(11(18(22)23)8-13(12)25-2)14(19)17-9-16(15(20)21)3-5-26-6-4-16/h7-8H,3-6,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 368.34 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).