N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide

C12H16N2O6 — CID 104783659

IUPACN-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCCOCCO
InChIInChI=1S/C12H16N2O6/c1-19-11-8-9(14(17)18)2-3-10(11)12(16)13-4-6-20-7-5-15/h2-3,8,15H,4-7H2,1H3,(H,13,16)
InChIKeyMJJBGIRBGPDNTD-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.34
Rot. Bonds8

About N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide

N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide (PubChem CID 104783659) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
PubChem CID104783659
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCCOCCO
InChIInChI=1S/C12H16N2O6/c1-19-11-8-9(14(17)18)2-3-10(11)12(16)13-4-6-20-7-5-15/h2-3,8,15H,4-7H2,1H3,(H,13,16)
InChIKeyMJJBGIRBGPDNTD-UHFFFAOYSA-N
XLogP0.34
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
N-[2-(2-hydroxyethoxy)ethyl]-2,4-dimethoxybenzamide
CID 60654650
4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 62498440
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
2-methoxy-4-nitro-N-(3-sulfamoylpropyl)benzamide
CID 104783902
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide (CID 104783659) is N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NCCOCCO.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide?
The InChIKey is MJJBGIRBGPDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-19-11-8-9(14(17)18)2-3-10(11)12(16)13-4-6-20-7-5-15/h2-3,8,15H,4-7H2,1H3,(H,13,16).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide?
N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide has a molecular weight of 284.27 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).