2-[3-(methylamino)-2-nitrophenoxy]benzonitrile

C14H11N3O3 — CID 80863160

IUPAC2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
SMILESCNc1cccc(Oc2ccccc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c1-16-11-6-4-8-13(14(11)17(18)19)20-12-7-3-2-5-10(12)9-15/h2-8,16H,1H3
InChIKeyNGNHIITYPJYMKN-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.30
Rot. Bonds4

About 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile

2-[3-(methylamino)-2-nitrophenoxy]benzonitrile (PubChem CID 80863160) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
PubChem CID80863160
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
SMILESCNc1cccc(Oc2ccccc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c1-16-11-6-4-8-13(14(11)17(18)19)20-12-7-3-2-5-10(12)9-15/h2-8,16H,1H3
InChIKeyNGNHIITYPJYMKN-UHFFFAOYSA-N
XLogP3.30
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578
2-fluoro-6-(3-hydrazinyl-2-nitrophenoxy)benzonitrile
CID 80912334
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-(3-cyano-2-nitrophenoxy)benzoic acid
CID 104720137
3-[3-(dimethylamino)phenoxy]-N-methyl-2-nitroaniline
CID 80879549
3-(2,5-dimethylpyrazol-3-yl)oxy-N-methyl-2-nitroaniline
CID 81346030
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
CID 80877347
N-methyl-2,3-dinitroaniline
CID 12620251
3-(2-fluorophenoxy)-2-nitro-N-propylaniline
CID 80866237
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
N-methyl-2-nitro-3-(2-thiophen-2-ylethoxy)aniline
CID 80873067

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile?
The IUPAC name of 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile (CID 80863160) is 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile.
What is the SMILES notation for 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile?
The canonical SMILES for 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile is CNc1cccc(Oc2ccccc2C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile?
The InChIKey is NGNHIITYPJYMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-16-11-6-4-8-13(14(11)17(18)19)20-12-7-3-2-5-10(12)9-15/h2-8,16H,1H3.
What are the key properties of 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile?
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile has a molecular weight of 269.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-2-nitrophenoxy]benzonitrile is sourced from PubChem (CID 80863160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).