2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile

C16H14N2O4 — CID 82152184

IUPAC2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c17-9-8-13-6-7-16(15(12-13)18(19)20)22-11-10-21-14-4-2-1-3-5-14/h1-7,12H,8,10-11H2
InChIKeyPSTFUJPQPWGBBR-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.12
Rot. Bonds7

About 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile

2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile (PubChem CID 82152184) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
PubChem CID82152184
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c17-9-8-13-6-7-16(15(12-13)18(19)20)22-11-10-21-14-4-2-1-3-5-14/h1-7,12H,8,10-11H2
InChIKeyPSTFUJPQPWGBBR-UHFFFAOYSA-N
XLogP3.12
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]acetonitrile
CID 82152196
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
N,N-diethyl-3-nitro-4-(2-phenoxyethoxy)benzenesulfonamide
CID 7642713
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
2-[4-(bromomethyl)-2-nitrophenoxy]acetonitrile
CID 43141647
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
CID 112824321

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile (CID 82152184) is 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile is N#CCc1ccc(OCCOc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile?
The InChIKey is PSTFUJPQPWGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c17-9-8-13-6-7-16(15(12-13)18(19)20)22-11-10-21-14-4-2-1-3-5-14/h1-7,12H,8,10-11H2.
What are the key properties of 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile?
2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile has a molecular weight of 298.30 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(2-phenoxyethoxy)phenyl]acetonitrile is sourced from PubChem (CID 82152184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).