9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one

C25H21NO4 — CID 42642778

IUPAC9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21NO4/c1-25(2)13-19(27)24-21(14-25)30-20-12-9-15-5-3-4-6-18(15)23(20)22(24)16-7-10-17(11-8-16)26(28)29/h3-12,22H,13-14H2,1-2H3
InChIKeyAFAUJOVZUDGAKM-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.92
Rot. Bonds2

About 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one

9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one (PubChem CID 42642778) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one.

Molecular Properties

Compound Name9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
PubChem CID42642778
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21NO4/c1-25(2)13-19(27)24-21(14-25)30-20-12-9-15-5-3-4-6-18(15)23(20)22(24)16-7-10-17(11-8-16)26(28)29/h3-12,22H,13-14H2,1-2H3
InChIKeyAFAUJOVZUDGAKM-UHFFFAOYSA-N
XLogP5.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
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

2-(4-Nitrophenyl)-4H-naphtho[1,2-b]pyran-4-one
CID 11381536
(1E)-6-methoxy-1-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 60165499
3-(3,5-Dinitrophenyl)benzo[f]chromen-1-one
CID 145979933
3-(3-Nitrophenyl)benzo[f]chromen-1-one
CID 145980703
3-(4-Nitrophenyl)benzo[f]chromen-1-one
CID 145990410
(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 155512689
(1E)-5-methoxy-1-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 60165498
(1E)-7-methoxy-1-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-2-one
CID 60165500
(3,8-Dimethyl-5-propan-2-ylnaphthalen-2-yl) 4-nitrobenzoate
CID 137633558
{4-Nitrophenyl}(4-methoxy-1-naphthyl)methanone
CID 1205546
5-(4-Nitrophenoxy)acenaphthylene-1,2-dione
CID 3513688
2-(2-Nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 12406425

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The IUPAC name of 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one (CID 42642778) is 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one.
What is the SMILES notation for 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The canonical SMILES for 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one is CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The InChIKey is AFAUJOVZUDGAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-25(2)13-19(27)24-21(14-25)30-20-12-9-15-5-3-4-6-18(15)23(20)22(24)16-7-10-17(11-8-16)26(28)29/h3-12,22H,13-14H2,1-2H3.
What are the key properties of 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one?
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one has a molecular weight of 399.45 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one is sourced from PubChem (CID 42642778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).