2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile

C18H18N4O5 — CID 122181599

IUPAC2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile
SMILESN#CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O5/c19-10-12-20(11-9-15-1-3-16(4-2-15)21(23)24)13-14-27-18-7-5-17(6-8-18)22(25)26/h1-8H,9,11-14H2
InChIKeyROGNVHKKAHEZOJ-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.95
Rot. Bonds10

About 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile

2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile (PubChem CID 122181599) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile
PubChem CID122181599
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile
SMILESN#CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N4O5/c19-10-12-20(11-9-15-1-3-16(4-2-15)21(23)24)13-14-27-18-7-5-17(6-8-18)22(25)26/h1-8H,9,11-14H2
InChIKeyROGNVHKKAHEZOJ-UHFFFAOYSA-N
XLogP2.95
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile?
The IUPAC name of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile (CID 122181599) is 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile?
The canonical SMILES for 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile is N#CCN(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile?
The InChIKey is ROGNVHKKAHEZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c19-10-12-20(11-9-15-1-3-16(4-2-15)21(23)24)13-14-27-18-7-5-17(6-8-18)22(25)26/h1-8H,9,11-14H2.
What are the key properties of 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile?
2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile has a molecular weight of 370.37 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenoxy)ethyl-[2-(4-nitrophenyl)ethyl]amino]acetonitrile is sourced from PubChem (CID 122181599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).