methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate

C13H16N2O7 — CID 174555937

IUPACmethyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C(=O)NCC(OC)OC
InChIInChI=1S/C13H16N2O7/c1-20-11(21-2)7-14-12(16)10-6-8(15(18)19)4-5-9(10)13(17)22-3/h4-6,11H,7H2,1-3H3,(H,14,16)
InChIKeyREEZFSVYGADRMK-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.73
Rot. Bonds7

About methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate

methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate (PubChem CID 174555937) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
PubChem CID174555937
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1C(=O)NCC(OC)OC
InChIInChI=1S/C13H16N2O7/c1-20-11(21-2)7-14-12(16)10-6-8(15(18)19)4-5-9(10)13(17)22-3/h4-6,11H,7H2,1-3H3,(H,14,16)
InChIKeyREEZFSVYGADRMK-UHFFFAOYSA-N
XLogP0.73
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
CID 107157781

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate?
The IUPAC name of methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate (CID 174555937) is methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate.
What is the SMILES notation for methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate?
The canonical SMILES for methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)NCC(OC)OC.
What is the InChIKey of methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate?
The InChIKey is REEZFSVYGADRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-20-11(21-2)7-14-12(16)10-6-8(15(18)19)4-5-9(10)13(17)22-3/h4-6,11H,7H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate?
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate has a molecular weight of 312.28 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate is sourced from PubChem (CID 174555937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).