2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

C22H18N2O3 — CID 3116797

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIInChI=1S/C22H18N2O3/c1-25-18-10-8-14(11-19(18)26-2)20-16-9-7-13-5-3-4-6-15(13)21(16)27-22(24)17(20)12-23/h3-11,20H,24H2,1-2H3
InChIKeyLFWQQQGBNHKOSG-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.08
Rot. Bonds3

About 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3116797) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3116797
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIInChI=1S/C22H18N2O3/c1-25-18-10-8-14(11-19(18)26-2)20-16-9-7-13-5-3-4-6-15(13)21(16)27-22(24)17(20)12-23/h3-11,20H,24H2,1-2H3
InChIKeyLFWQQQGBNHKOSG-UHFFFAOYSA-N
XLogP4.08
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 3116797) is 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is LFWQQQGBNHKOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-25-18-10-8-14(11-19(18)26-2)20-16-9-7-13-5-3-4-6-15(13)21(16)27-22(24)17(20)12-23/h3-11,20H,24H2,1-2H3.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3116797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).