4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile

C11H13N3O4 — CID 19828933

IUPAC4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCOCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c12-8-9-1-2-10(11(7-9)14(16)17)13-3-5-18-6-4-15/h1-2,7,13,15H,3-6H2
InChIKeyMWESROPMRJGOAX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.89
Rot. Bonds7

About 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile

4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile (PubChem CID 19828933) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
PubChem CID19828933
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCCOCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c12-8-9-1-2-10(11(7-9)14(16)17)13-3-5-18-6-4-15/h1-2,7,13,15H,3-6H2
InChIKeyMWESROPMRJGOAX-UHFFFAOYSA-N
XLogP0.89
TPSA108.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.89
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

4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzonitrile
CID 133455288
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile (CID 19828933) is 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCCOCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile?
The InChIKey is MWESROPMRJGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-8-9-1-2-10(11(7-9)14(16)17)13-3-5-18-6-4-15/h1-2,7,13,15H,3-6H2.
What are the key properties of 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile?
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile has a molecular weight of 251.24 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 19828933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).