2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid

C12H17N3O7 — CID 155074556

IUPAC2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOCCOc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H17N3O7/c16-12(17)13-3-4-20-5-6-21-7-8-22-11-2-1-10(9-14-11)15(18)19/h1-2,9,13H,3-8H2,(H,16,17)
InChIKeyIFKVXSDWHRDBBB-UHFFFAOYSA-N
MW315.28 g/mol
LogP0.67
Rot. Bonds11

About 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 155074556) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID155074556
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOCCOc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H17N3O7/c16-12(17)13-3-4-20-5-6-21-7-8-22-11-2-1-10(9-14-11)15(18)19/h1-2,9,13H,3-8H2,(H,16,17)
InChIKeyIFKVXSDWHRDBBB-UHFFFAOYSA-N
XLogP0.67
TPSA133.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-[2-[[5-[2-(4-nitrophenyl)ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethanol
CID 67384790
2-[2-(4-methylphenyl)ethoxy]-5-nitropyridine
CID 20535520
2-(2-azidoethoxy)-5-nitropyridine
CID 59667929
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
CID 114309382
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634
N-[3-(2-methoxyethoxy)propyl]-5-nitropyridin-2-amine
CID 103604260
N-(2-ethoxyethyl)-2-methyl-5-nitropyridine-3-carboxamide
CID 47291156
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
N-[6-(2-ethoxyethoxy)-3-pyridinyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100769274

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid (CID 155074556) is 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCOCCOc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is IFKVXSDWHRDBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c16-12(17)13-3-4-20-5-6-21-7-8-22-11-2-1-10(9-14-11)15(18)19/h1-2,9,13H,3-8H2,(H,16,17).
What are the key properties of 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 315.28 g/mol, XLogP of 0.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-nitro-2-pyridinyl)oxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 155074556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).