1,12-dimethyl-7-nitrobenzo[a]anthracene

C20H15NO2 — CID 23625270

IUPAC1,12-dimethyl-7-nitrobenzo[a]anthracene
SMILESCc1cccc2ccc3c([N+](=O)[O-])c4ccccc4c(C)c3c12
InChIInChI=1S/C20H15NO2/c1-12-6-5-7-14-10-11-17-19(18(12)14)13(2)15-8-3-4-9-16(15)20(17)21(22)23/h3-11H,1-2H3
InChIKeyKTGYLLFNQDWGCI-UHFFFAOYSA-N
MW301.35 g/mol
LogP5.67
Rot. Bonds1

About 1,12-dimethyl-7-nitrobenzo[a]anthracene

1,12-dimethyl-7-nitrobenzo[a]anthracene (PubChem CID 23625270) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1,12-dimethyl-7-nitrobenzo[a]anthracene.

Molecular Properties

Compound Name1,12-dimethyl-7-nitrobenzo[a]anthracene
PubChem CID23625270
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name1,12-dimethyl-7-nitrobenzo[a]anthracene
SMILESCc1cccc2ccc3c([N+](=O)[O-])c4ccccc4c(C)c3c12
InChIInChI=1S/C20H15NO2/c1-12-6-5-7-14-10-11-17-19(18(12)14)13(2)15-8-3-4-9-16(15)20(17)21(22)23/h3-11H,1-2H3
InChIKeyKTGYLLFNQDWGCI-UHFFFAOYSA-N
XLogP5.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,12-dimethyl-7-nitrobenzo[a]anthracene?
The IUPAC name of 1,12-dimethyl-7-nitrobenzo[a]anthracene (CID 23625270) is 1,12-dimethyl-7-nitrobenzo[a]anthracene.
What is the SMILES notation for 1,12-dimethyl-7-nitrobenzo[a]anthracene?
The canonical SMILES for 1,12-dimethyl-7-nitrobenzo[a]anthracene is Cc1cccc2ccc3c([N+](=O)[O-])c4ccccc4c(C)c3c12.
What is the InChIKey of 1,12-dimethyl-7-nitrobenzo[a]anthracene?
The InChIKey is KTGYLLFNQDWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-12-6-5-7-14-10-11-17-19(18(12)14)13(2)15-8-3-4-9-16(15)20(17)21(22)23/h3-11H,1-2H3.
What are the key properties of 1,12-dimethyl-7-nitrobenzo[a]anthracene?
1,12-dimethyl-7-nitrobenzo[a]anthracene has a molecular weight of 301.35 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethyl-7-nitrobenzo[a]anthracene is sourced from PubChem (CID 23625270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).