6-nitro-3,4-dihydrochrysene

C18H13NO2 — CID 15509514

IUPAC6-nitro-3,4-dihydrochrysene
SMILESO=[N+]([O-])c1cc2c3c(ccc2c2ccccc12)C=CCC3
InChIInChI=1S/C18H13NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1,3-5,7-11H,2,6H2
InChIKeyLLIMTJDOGGRSJZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP4.86
Rot. Bonds1

About 6-nitro-3,4-dihydrochrysene

6-nitro-3,4-dihydrochrysene (PubChem CID 15509514) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-nitro-3,4-dihydrochrysene.

Molecular Properties

Compound Name6-nitro-3,4-dihydrochrysene
PubChem CID15509514
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name6-nitro-3,4-dihydrochrysene
SMILESO=[N+]([O-])c1cc2c3c(ccc2c2ccccc12)C=CCC3
InChIInChI=1S/C18H13NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1,3-5,7-11H,2,6H2
InChIKeyLLIMTJDOGGRSJZ-UHFFFAOYSA-N
XLogP4.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.86
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_3', 'substructure': 'N/A'}

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Related Compounds

chrysene;6-nitrochrysene
CID 161186476
methane;6-nitrochrysene
CID 87770303
6-(2-nitrophenyl)-1,2-dihydrodibenzothiophene
CID 66585237
2,4-dinitronaphthalene-1-thiol
CID 163754778
6-bromo-1,2-dihydrotriphenylene
CID 144751099
6-methyl-1,2-dihydrotriphenylene
CID 123255484
1,2-dichloro-4-nitronaphthalene
CID 154116604
4-nitronaphthalene-1,2-diol
CID 54339442
6-nitro-1,2,3,4-tetrahydrobenzo[f]quinoxaline
CID 91274594
N,N-dimethyl-2,4-dinitronaphthalen-1-amine
CID 71346683
1-bromo-2-methyl-4-nitronaphthalene
CID 121218286
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,4-dihydrochrysene?
The IUPAC name of 6-nitro-3,4-dihydrochrysene (CID 15509514) is 6-nitro-3,4-dihydrochrysene.
What is the SMILES notation for 6-nitro-3,4-dihydrochrysene?
The canonical SMILES for 6-nitro-3,4-dihydrochrysene is O=[N+]([O-])c1cc2c3c(ccc2c2ccccc12)C=CCC3.
What is the InChIKey of 6-nitro-3,4-dihydrochrysene?
The InChIKey is LLIMTJDOGGRSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1,3-5,7-11H,2,6H2.
What are the key properties of 6-nitro-3,4-dihydrochrysene?
6-nitro-3,4-dihydrochrysene has a molecular weight of 275.31 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydrochrysene is sourced from PubChem (CID 15509514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).