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

C21H16N2O2 — CID 2807472

IUPAC2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H16N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3
InChIKeyWUJXZJYOTMYIOZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.07
Rot. Bonds2

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

2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 2807472) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID2807472
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIInChI=1S/C21H16N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3
InChIKeyWUJXZJYOTMYIOZ-UHFFFAOYSA-N
XLogP4.07
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 2807472) is 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is WUJXZJYOTMYIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11,19H,23H2,1H3.
What are the key properties of 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 2807472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).