2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile

C17H16ClN3O3 — CID 133312482

IUPAC2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O3/c1-2-14(10-19)24-15-5-3-4-12(8-15)11-20-16-7-6-13(18)9-17(16)21(22)23/h3-9,14,20H,2,11H2,1H3
InChIKeyDNTKJGDMCSORCJ-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile

2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile (PubChem CID 133312482) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
PubChem CID133312482
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1cccc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O3/c1-2-14(10-19)24-15-5-3-4-12(8-15)11-20-16-7-6-13(18)9-17(16)21(22)23/h3-9,14,20H,2,11H2,1H3
InChIKeyDNTKJGDMCSORCJ-UHFFFAOYSA-N
XLogP4.54
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.54
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-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline
CID 60526871
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
CID 146086070
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
2-[3-[(2-nitroanilino)methyl]phenoxy]acetonitrile
CID 43785457
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile (CID 133312482) is 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile is CCC(C#N)Oc1cccc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile?
The InChIKey is DNTKJGDMCSORCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-2-14(10-19)24-15-5-3-4-12(8-15)11-20-16-7-6-13(18)9-17(16)21(22)23/h3-9,14,20H,2,11H2,1H3.
What are the key properties of 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile?
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile has a molecular weight of 345.79 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 133312482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).