(1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene

C12H7Br2NO2 — CID 15353330

IUPAC(1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene
SMILESO=[N+]([O-])c1ccc2cccc3c2c1[C@H](Br)[C@H]3Br
InChIInChI=1S/C12H7Br2NO2/c13-11-7-3-1-2-6-4-5-8(15(16)17)10(9(6)7)12(11)14/h1-5,11-12H/t11-,12-/m0/s1
InChIKeyPYJZPTFFAXUEMY-RYUDHWBXSA-N
MW357.00 g/mol
LogP4.63
Rot. Bonds1

About (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene

(1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene (PubChem CID 15353330) has the molecular formula C12H7Br2NO2 and a molecular weight of 357.00 g/mol. Its IUPAC name is (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name(1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene
PubChem CID15353330
Molecular FormulaC12H7Br2NO2
Molecular Weight357.00 g/mol
Exact Mass354.88
IUPAC Name(1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene
SMILESO=[N+]([O-])c1ccc2cccc3c2c1[C@H](Br)[C@H]3Br
InChIInChI=1S/C12H7Br2NO2/c13-11-7-3-1-2-6-4-5-8(15(16)17)10(9(6)7)12(11)14/h1-5,11-12H/t11-,12-/m0/s1
InChIKeyPYJZPTFFAXUEMY-RYUDHWBXSA-N
XLogP4.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.00
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitrophenanthrene
CID 139058403
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474
1,5,9-trinitrotriphenylene
CID 86227277
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
CID 23660787
(1R,8R)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 98154020
3-nitroacenaphthylene-1,2-dione
CID 71120165
ethane;8-nitronaphthalen-1-amine
CID 143448264
1-bromo-2-[2-(2-bromo-3-nitrophenyl)ethenyl]-8-nitronaphthalene
CID 141350755
(1R,2R)-2-bromo-1,2-dihydroacenaphthylen-1-ol
CID 11807034
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
1-nitronaphthalene;hydrate
CID 174470741

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene?
The IUPAC name of (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene (CID 15353330) is (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene.
What is the SMILES notation for (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene?
The canonical SMILES for (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene is O=[N+]([O-])c1ccc2cccc3c2c1[C@H](Br)[C@H]3Br.
What is the InChIKey of (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene?
The InChIKey is PYJZPTFFAXUEMY-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H7Br2NO2/c13-11-7-3-1-2-6-4-5-8(15(16)17)10(9(6)7)12(11)14/h1-5,11-12H/t11-,12-/m0/s1.
What are the key properties of (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene?
(1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene has a molecular weight of 357.00 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-dibromo-3-nitro-1,2-dihydroacenaphthylene is sourced from PubChem (CID 15353330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).