7-nitrobenzo[a]anthracene

C18H11NO2 — CID 30086

IUPAC7-nitrobenzo[a]anthracene
SMILESO=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H
InChIKeyKOPVBVBUIYTJBG-UHFFFAOYSA-N
MW273.29 g/mol
LogP5.05
Rot. Bonds1

About 7-nitrobenzo[a]anthracene

7-nitrobenzo[a]anthracene (PubChem CID 30086) has the molecular formula C18H11NO2 and a molecular weight of 273.29 g/mol. Its IUPAC name is 7-nitrobenzo[a]anthracene.

Molecular Properties

Compound Name7-nitrobenzo[a]anthracene
PubChem CID30086
Molecular FormulaC18H11NO2
Molecular Weight273.29 g/mol
Exact Mass273.08
IUPAC Name7-nitrobenzo[a]anthracene
SMILESO=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H
InChIKeyKOPVBVBUIYTJBG-UHFFFAOYSA-N
XLogP5.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.29
LogP ≤ 55.05
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

1-Nitropyrene
CID 21694
1-Nitronaphthalene
CID 6849
6-Nitrobenzo(a)pyrene
CID 44374
3-Nitrofluoranthene
CID 13462
6-Nitrochrysene
CID 24121
1,6-Dinitropyrene
CID 39184
1,8-Dinitropyrene
CID 39185
1,3-Dinitropyrene
CID 53230
4-Nitropyrene
CID 62134
3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958
9-Nitroanthracene
CID 11767

Frequently Asked Questions

What is the IUPAC name of 7-nitrobenzo[a]anthracene?
The IUPAC name of 7-nitrobenzo[a]anthracene (CID 30086) is 7-nitrobenzo[a]anthracene.
What is the SMILES notation for 7-nitrobenzo[a]anthracene?
The canonical SMILES for 7-nitrobenzo[a]anthracene is O=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12.
What is the InChIKey of 7-nitrobenzo[a]anthracene?
The InChIKey is KOPVBVBUIYTJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H.
What are the key properties of 7-nitrobenzo[a]anthracene?
7-nitrobenzo[a]anthracene has a molecular weight of 273.29 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrobenzo[a]anthracene is sourced from PubChem (CID 30086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).