4-nitrophenanthrene

C28H18N2O4 — CID 139058403

IUPAC4-nitrophenanthrene
SMILESO=[N+]([O-])c1cccc2ccc3ccccc3c12.O=[N+]([O-])c1cccc2ccc3ccccc3c12
InChIInChI=1S/2C14H9NO2/c2*16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h2*1-9H
InChIKeyXJERLWSEOXEXIJ-UHFFFAOYSA-N
MW446.46 g/mol
LogP7.80
Rot. Bonds2

About 4-nitrophenanthrene

4-nitrophenanthrene (PubChem CID 139058403) has the molecular formula C28H18N2O4 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-nitrophenanthrene.

Molecular Properties

Compound Name4-nitrophenanthrene
PubChem CID139058403
Molecular FormulaC28H18N2O4
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name4-nitrophenanthrene
SMILESO=[N+]([O-])c1cccc2ccc3ccccc3c12.O=[N+]([O-])c1cccc2ccc3ccccc3c12
InChIInChI=1S/2C14H9NO2/c2*16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h2*1-9H
InChIKeyXJERLWSEOXEXIJ-UHFFFAOYSA-N
XLogP7.80
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 57.80
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
1-nitronaphthalene;hydrate
CID 174470741
1,5,9-trinitrotriphenylene
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formonitrile;1-nitronaphthalene
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azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
methane;1-nitroanthracen-9-ol
CID 21197329
chrysene;6-nitrochrysene
CID 161186476
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
ethane;8-nitronaphthalen-1-amine
CID 143448264
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474

Frequently Asked Questions

What is the IUPAC name of 4-nitrophenanthrene?
The IUPAC name of 4-nitrophenanthrene (CID 139058403) is 4-nitrophenanthrene.
What is the SMILES notation for 4-nitrophenanthrene?
The canonical SMILES for 4-nitrophenanthrene is O=[N+]([O-])c1cccc2ccc3ccccc3c12.O=[N+]([O-])c1cccc2ccc3ccccc3c12.
What is the InChIKey of 4-nitrophenanthrene?
The InChIKey is XJERLWSEOXEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9NO2/c2*16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h2*1-9H.
What are the key properties of 4-nitrophenanthrene?
4-nitrophenanthrene has a molecular weight of 446.46 g/mol, XLogP of 7.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenanthrene is sourced from PubChem (CID 139058403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).