2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile

C24H16N2O3 — CID 155813506

IUPAC2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)c2c1
InChIInChI=1S/C24H16N2O3/c1-13-6-9-20-17(10-13)18(11-21(27)28-20)22-16-8-7-14-4-2-3-5-15(14)23(16)29-24(26)19(22)12-25/h2-11,22H,26H2,1H3
InChIKeyIUMKKQJHHQLUJN-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.47
Rot. Bonds1

About 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155813506) has the molecular formula C24H16N2O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155813506
Molecular FormulaC24H16N2O3
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile
SMILESCc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)c2c1
InChIInChI=1S/C24H16N2O3/c1-13-6-9-20-17(10-13)18(11-21(27)28-20)22-16-8-7-14-4-2-3-5-15(14)23(16)29-24(26)19(22)12-25/h2-11,22H,26H2,1H3
InChIKeyIUMKKQJHHQLUJN-UHFFFAOYSA-N
XLogP4.47
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1135142
2-amino-4-(5-methyl-2-phenyl-1H-indol-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 135391950
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4R)-2-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 1076883
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
CID 124891273
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile (CID 155813506) is 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile is Cc1ccc2oc(=O)cc(C3C(C#N)=C(N)Oc4c3ccc3ccccc43)c2c1.
What is the InChIKey of 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is IUMKKQJHHQLUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3/c1-13-6-9-20-17(10-13)18(11-21(27)28-20)22-16-8-7-14-4-2-3-5-15(14)23(16)29-24(26)19(22)12-25/h2-11,22H,26H2,1H3.
What are the key properties of 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 380.40 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-methyl-2-oxochromen-4-yl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155813506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).