2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile

C15H13N3O3 — CID 43785457

IUPAC2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O3/c16-8-9-21-13-5-3-4-12(10-13)11-17-14-6-1-2-7-15(14)18(19)20/h1-7,10,17H,9,11H2
InChIKeyHZBOJJKWKJWABD-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.11
Rot. Bonds6

About 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile

2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile (PubChem CID 43785457) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
PubChem CID43785457
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O3/c16-8-9-21-13-5-3-4-12(10-13)11-17-14-6-1-2-7-15(14)18(19)20/h1-7,10,17H,9,11H2
InChIKeyHZBOJJKWKJWABD-UHFFFAOYSA-N
XLogP3.11
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.11
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

2-[3-[(2-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764488
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
2-[3-[(2-methoxy-5-methylanilino)methyl]phenoxy]acetonitrile
CID 43761084

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile (CID 43785457) is 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is HZBOJJKWKJWABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-8-9-21-13-5-3-4-12(10-13)11-17-14-6-1-2-7-15(14)18(19)20/h1-7,10,17H,9,11H2.
What are the key properties of 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile?
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43785457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).