9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C26H24N2O3 — CID 2882982

IUPAC9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O3/c1-15-8-9-17(12-21(15)28(30)31)23-24-18-7-5-4-6-16(18)10-11-19(24)27-20-13-26(2,3)14-22(29)25(20)23/h4-12,23,27H,13-14H2,1-3H3
InChIKeyQQIQOMPBORDNCM-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.26
Rot. Bonds2

About 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 2882982) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID2882982
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O3/c1-15-8-9-17(12-21(15)28(30)31)23-24-18-7-5-4-6-16(18)10-11-19(24)27-20-13-26(2,3)14-22(29)25(20)23/h4-12,23,27H,13-14H2,1-3H3
InChIKeyQQIQOMPBORDNCM-UHFFFAOYSA-N
XLogP6.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.26
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 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 2882982) is 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1[N+](=O)[O-].
What is the InChIKey of 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is QQIQOMPBORDNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-15-8-9-17(12-21(15)28(30)31)23-24-18-7-5-4-6-16(18)10-11-19(24)27-20-13-26(2,3)14-22(29)25(20)23/h4-12,23,27H,13-14H2,1-3H3.
What are the key properties of 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 412.49 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-(4-methyl-3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 2882982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).