3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione

C19H19NO4 — CID 44518528

IUPAC3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione
SMILESCC1CCC2C(=CCC3C(=O)c4c(cccc4[N+](=O)[O-])C(=O)C32)C1
InChIInChI=1S/C19H19NO4/c1-10-5-7-12-11(9-10)6-8-14-16(12)18(21)13-3-2-4-15(20(23)24)17(13)19(14)22/h2-4,6,10,12,14,16H,5,7-9H2,1H3
InChIKeyQPADBHNLABVPPI-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.97
Rot. Bonds1

About 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione

3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione (PubChem CID 44518528) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione
PubChem CID44518528
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione
SMILESCC1CCC2C(=CCC3C(=O)c4c(cccc4[N+](=O)[O-])C(=O)C32)C1
InChIInChI=1S/C19H19NO4/c1-10-5-7-12-11(9-10)6-8-14-16(12)18(21)13-3-2-4-15(20(23)24)17(13)19(14)22/h2-4,6,10,12,14,16H,5,7-9H2,1H3
InChIKeyQPADBHNLABVPPI-UHFFFAOYSA-N
XLogP3.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione (CID 44518528) is 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione is CC1CCC2C(=CCC3C(=O)c4c(cccc4[N+](=O)[O-])C(=O)C32)C1.
What is the InChIKey of 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is QPADBHNLABVPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-10-5-7-12-11(9-10)6-8-14-16(12)18(21)13-3-2-4-15(20(23)24)17(13)19(14)22/h2-4,6,10,12,14,16H,5,7-9H2,1H3.
What are the key properties of 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione?
3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 325.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-1,2,3,4,6,6a,12a,12b-octahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 44518528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).