12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one

C23H18N2O3 — CID 2967725

IUPAC12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
SMILESO=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1c(ccc3ccccc13)N2
InChIInChI=1S/C23H18N2O3/c26-20-10-4-9-18-23(20)21(15-6-3-7-16(13-15)25(27)28)22-17-8-2-1-5-14(17)11-12-19(22)24-18/h1-3,5-8,11-13,21,24H,4,9-10H2
InChIKeyZYWNEPVFIQCDIC-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.31
Rot. Bonds2

About 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one

12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one (PubChem CID 2967725) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one.

Molecular Properties

Compound Name12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
PubChem CID2967725
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
SMILESO=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1c(ccc3ccccc13)N2
InChIInChI=1S/C23H18N2O3/c26-20-10-4-9-18-23(20)21(15-6-3-7-16(13-15)25(27)28)22-17-8-2-1-5-14(17)11-12-19(22)24-18/h1-3,5-8,11-13,21,24H,4,9-10H2
InChIKeyZYWNEPVFIQCDIC-UHFFFAOYSA-N
XLogP5.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The IUPAC name of 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one (CID 2967725) is 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one.
What is the SMILES notation for 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The canonical SMILES for 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one is O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1)c1c(ccc3ccccc13)N2.
What is the InChIKey of 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The InChIKey is ZYWNEPVFIQCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-20-10-4-9-18-23(20)21(15-6-3-7-16(13-15)25(27)28)22-17-8-2-1-5-14(17)11-12-19(22)24-18/h1-3,5-8,11-13,21,24H,4,9-10H2.
What are the key properties of 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one has a molecular weight of 370.41 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-nitrophenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one is sourced from PubChem (CID 2967725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).