2-(4-chloro-2,5-dimethoxyanilino)acetonitrile

C10H11ClN2O2 — CID 28572786

IUPAC2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
SMILESCOc1cc(NCC#N)c(OC)cc1Cl
InChIInChI=1S/C10H11ClN2O2/c1-14-9-6-8(13-4-3-12)10(15-2)5-7(9)11/h5-6,13H,4H2,1-2H3
InChIKeyQFAARKXYDXOZFP-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.29
Rot. Bonds4

About 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile

2-(4-chloro-2,5-dimethoxyanilino)acetonitrile (PubChem CID 28572786) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
PubChem CID28572786
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
SMILESCOc1cc(NCC#N)c(OC)cc1Cl
InChIInChI=1S/C10H11ClN2O2/c1-14-9-6-8(13-4-3-12)10(15-2)5-7(9)11/h5-6,13H,4H2,1-2H3
InChIKeyQFAARKXYDXOZFP-UHFFFAOYSA-N
XLogP2.29
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2,5-dimethoxyanilino)-N-(2-cyanoethyl)acetamide
CID 28572795
(5-chloro-2,4-dimethoxyphenyl)cyanamide
CID 62483892
2-[(4-chloro-2,5-dimethoxyanilino)methyl]benzonitrile
CID 29277459
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28572779
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82093412
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102
4-chloro-2,5-dimethoxy-N-(2-propoxyethyl)aniline
CID 106451234
3-(4-chloro-2,5-dimethoxyanilino)propanamide
CID 43132016
5-chloro-2,4-dimethoxy-N-methylaniline
CID 28576065
2,5-dichloro-4-methoxy-N-methylaniline
CID 82283226
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile?
The IUPAC name of 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile (CID 28572786) is 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile.
What is the SMILES notation for 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile?
The canonical SMILES for 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile is COc1cc(NCC#N)c(OC)cc1Cl.
What is the InChIKey of 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile?
The InChIKey is QFAARKXYDXOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-14-9-6-8(13-4-3-12)10(15-2)5-7(9)11/h5-6,13H,4H2,1-2H3.
What are the key properties of 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile?
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile has a molecular weight of 226.66 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-dimethoxyanilino)acetonitrile is sourced from PubChem (CID 28572786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).