1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile

C17H15ClN2O — CID 79370255

IUPAC1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(Nc1ccccc1Cl)CC2
InChIInChI=1S/C17H15ClN2O/c1-21-13-7-6-12-8-9-17(11-19,14(12)10-13)20-16-5-3-2-4-15(16)18/h2-7,10,20H,8-9H2,1H3
InChIKeyPEGRSNRPBUINNX-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.13
Rot. Bonds3

About 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile

1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile (PubChem CID 79370255) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile
PubChem CID79370255
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(Nc1ccccc1Cl)CC2
InChIInChI=1S/C17H15ClN2O/c1-21-13-7-6-12-8-9-17(11-19,14(12)10-13)20-16-5-3-2-4-15(16)18/h2-7,10,20H,8-9H2,1H3
InChIKeyPEGRSNRPBUINNX-UHFFFAOYSA-N
XLogP4.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloroanilino)-2,3-dihydrothiochromene-4-carbonitrile
CID 60990456
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
7-methoxy-1-(thiophen-2-ylmethylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79233457
N-(2-chlorophenyl)-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79366654
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79248307
3-(1-hydroxy-6-methoxy-2,3-dihydroinden-1-yl)oxolane-3-carbonitrile
CID 79368972
[1-(2-fluoroanilino)-6-methoxy-2,3-dihydroinden-1-yl]methanol
CID 79372158
1-(2-hydroxyethylamino)-6-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 55090777
1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
CID 106872841
1-ethynyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374777
1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 12629985

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile (CID 79370255) is 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile is COc1ccc2c(c1)C(C#N)(Nc1ccccc1Cl)CC2.
What is the InChIKey of 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile?
The InChIKey is PEGRSNRPBUINNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-21-13-7-6-12-8-9-17(11-19,14(12)10-13)20-16-5-3-2-4-15(16)18/h2-7,10,20H,8-9H2,1H3.
What are the key properties of 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile?
1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile has a molecular weight of 298.77 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-6-methoxy-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 79370255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).