2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile

C16H13ClN2O2 — CID 60990498

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H13ClN2O2/c1-10-4-2-3-5-13(10)19-14(8-18)11-6-12(17)16-15(7-11)20-9-21-16/h2-7,14,19H,9H2,1H3
InChIKeyBZEROLAOJZPECW-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.05
Rot. Bonds3

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile (PubChem CID 60990498) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile
PubChem CID60990498
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H13ClN2O2/c1-10-4-2-3-5-13(10)19-14(8-18)11-6-12(17)16-15(7-11)20-9-21-16/h2-7,14,19H,9H2,1H3
InChIKeyBZEROLAOJZPECW-UHFFFAOYSA-N
XLogP4.05
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
CID 61004879
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)acetonitrile
CID 43143762
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
2-(2-azidoethylamino)-2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
CID 66189988
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(3-hydroxyphenyl)-2-(2-methylanilino)acetonitrile
CID 54887489
2-(5-chloro-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 114843485
2-(3-cyclopropylphenyl)-2-(2-methylanilino)acetonitrile
CID 79984649
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
2-(2-methylanilino)-2-(1-methyl-2,3-dihydroindol-5-yl)acetonitrile
CID 62097595
2-(2-chloro-6-methoxyphenyl)-2-(2-methylanilino)acetonitrile
CID 104816454

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile (CID 60990498) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile is Cc1ccccc1NC(C#N)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile?
The InChIKey is BZEROLAOJZPECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-10-4-2-3-5-13(10)19-14(8-18)11-6-12(17)16-15(7-11)20-9-21-16/h2-7,14,19H,9H2,1H3.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile has a molecular weight of 300.75 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylanilino)acetonitrile is sourced from PubChem (CID 60990498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).