2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one

C24H17N3O3 — CID 139234704

IUPAC2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
SMILESO=C1NC(c2ccccc2[N+](=O)[O-])Nc2c1c1cccccc-1c2-c1ccccc1
InChIInChI=1S/C24H17N3O3/c28-24-21-17-12-6-2-5-11-16(17)20(15-9-3-1-4-10-15)22(21)25-23(26-24)18-13-7-8-14-19(18)27(29)30/h1-14,23,25H,(H,26,28)
InChIKeyBFIWHZUMMQOTBN-UHFFFAOYSA-N
MW395.42 g/mol
LogP5.22
Rot. Bonds3

About 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one

2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one (PubChem CID 139234704) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
PubChem CID139234704
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
SMILESO=C1NC(c2ccccc2[N+](=O)[O-])Nc2c1c1cccccc-1c2-c1ccccc1
InChIInChI=1S/C24H17N3O3/c28-24-21-17-12-6-2-5-11-16(17)20(15-9-3-1-4-10-15)22(21)25-23(26-24)18-13-7-8-14-19(18)27(29)30/h1-14,23,25H,(H,26,28)
InChIKeyBFIWHZUMMQOTBN-UHFFFAOYSA-N
XLogP5.22
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-Nitrobenzoyl)-3-(9H-fluoren-9-yl)-urea
CID 44249303
1,2-Dihydro-2-(2-nitrophenyl)-4(3H)-quinazolinone
CID 3549863
2-(3-Nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027
2-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 51172532
2-(4-fluorophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234701
2-(2-Nitrophenyl)-3-(2-phenyl)ethyl-2,3-dihydro-quinazolin-4(1h)-one
CID 24433018
3-Benzyl-2,3-dihydro-2-(2-nitrophenyl)quinazolin-4(1h)-one
CID 54779306
2,10-diphenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234699
2-(4-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234702
2-(3-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234703
2-[4-(dimethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234706
2-[4-(diethylamino)phenyl]-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one
CID 139234707

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
The IUPAC name of 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one (CID 139234704) is 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one is O=C1NC(c2ccccc2[N+](=O)[O-])Nc2c1c1cccccc-1c2-c1ccccc1.
What is the InChIKey of 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
The InChIKey is BFIWHZUMMQOTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c28-24-21-17-12-6-2-5-11-16(17)20(15-9-3-1-4-10-15)22(21)25-23(26-24)18-13-7-8-14-19(18)27(29)30/h1-14,23,25H,(H,26,28).
What are the key properties of 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one?
2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one has a molecular weight of 395.42 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-10-phenyl-2,3-dihydro-1H-azuleno[2,1-d]pyrimidin-4-one is sourced from PubChem (CID 139234704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).