9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene

C20H21NO2 — CID 15325074

IUPAC9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESO=[N+]([O-])c1ccc(-c2cc3c(c4c2CCCC4)CCCC3)cc1
InChIInChI=1S/C20H21NO2/c22-21(23)16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h9-13H,1-8H2
InChIKeyDPSBYWJWUXUVOT-UHFFFAOYSA-N
MW307.39 g/mol
LogP5.02
Rot. Bonds2

About 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene

9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 15325074) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID15325074
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESO=[N+]([O-])c1ccc(-c2cc3c(c4c2CCCC4)CCCC3)cc1
InChIInChI=1S/C20H21NO2/c22-21(23)16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h9-13H,1-8H2
InChIKeyDPSBYWJWUXUVOT-UHFFFAOYSA-N
XLogP5.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.39
LogP ≤ 55.02
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'}

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Related Compounds

10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
CID 23110737
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
6-(4-nitrophenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
CID 56930797
4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium
CID 7731141
8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium perchlorate
CID 10759761
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium bromide
CID 10853344
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-nitrophenyl)sulfonylurea
CID 122480628
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
N-methyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190595

Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 15325074) is 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is O=[N+]([O-])c1ccc(-c2cc3c(c4c2CCCC4)CCCC3)cc1.
What is the InChIKey of 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is DPSBYWJWUXUVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-21(23)16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h9-13H,1-8H2.
What are the key properties of 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 307.39 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 15325074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).