(1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene

C20H17NO2 — CID 122363894

IUPAC(1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene
SMILESO=[N+]([O-])C1=CC=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H17NO2/c22-21(23)19-13-12-17-16-9-5-4-6-14(16)10-11-18(17)20(19)15-7-2-1-3-8-15/h1-9,12-13,18,20H,10-11H2/t18-,20+/m0/s1
InChIKeyVUPSAZSFLLEWRY-AZUAARDMSA-N
MW303.36 g/mol
LogP4.59
Rot. Bonds2

About (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene

(1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene (PubChem CID 122363894) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene.

Molecular Properties

Compound Name(1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene
PubChem CID122363894
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene
SMILESO=[N+]([O-])C1=CC=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H17NO2/c22-21(23)19-13-12-17-16-9-5-4-6-14(16)10-11-18(17)20(19)15-7-2-1-3-8-15/h1-9,12-13,18,20H,10-11H2/t18-,20+/m0/s1
InChIKeyVUPSAZSFLLEWRY-AZUAARDMSA-N
XLogP4.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.59
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

2-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 14903548
(6S,7S)-6-phenyltricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 11841590
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 6975712
6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one
CID 598547
4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione
CID 163897709
3-nitro-9,10-dihydrophenanthrene
CID 614448
ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate
CID 849578
3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium
CID 23413577
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 12733661

Frequently Asked Questions

What is the IUPAC name of (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene?
The IUPAC name of (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene (CID 122363894) is (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene.
What is the SMILES notation for (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene?
The canonical SMILES for (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene is O=[N+]([O-])C1=CC=C2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene?
The InChIKey is VUPSAZSFLLEWRY-AZUAARDMSA-N. The full InChI is InChI=1S/C20H17NO2/c22-21(23)19-13-12-17-16-9-5-4-6-14(16)10-11-18(17)20(19)15-7-2-1-3-8-15/h1-9,12-13,18,20H,10-11H2/t18-,20+/m0/s1.
What are the key properties of (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene?
(1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene has a molecular weight of 303.36 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10aR)-2-nitro-1-phenyl-1,9,10,10a-tetrahydrophenanthrene is sourced from PubChem (CID 122363894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).