2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione

C16H14N2O4 — CID 94831595

IUPAC2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCC[C@@H](C)N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C16H14N2O4/c1-3-9(2)17-15(19)11-6-4-5-10-13(18(21)22)8-7-12(14(10)11)16(17)20/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyUPOHWNKWIMPAKU-SECBINFHSA-N
MW298.30 g/mol
LogP3.14
Rot. Bonds3

About 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 94831595) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID94831595
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCC[C@@H](C)N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C16H14N2O4/c1-3-9(2)17-15(19)11-6-4-5-10-13(18(21)22)8-7-12(14(10)11)16(17)20/h4-9H,3H2,1-2H3/t9-/m1/s1
InChIKeyUPOHWNKWIMPAKU-SECBINFHSA-N
XLogP3.14
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.14
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 91941885
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
7,18-di(butan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 56637109
3-nitrobenzo[b]phenalen-7-one
CID 2825690
2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 548037
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
N-(2-methylpropyl)-4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzamide
CID 17171664
1-butan-2-ylbenzo[cd]indol-2-one
CID 155006053

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 94831595) is 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione is CC[C@@H](C)N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is UPOHWNKWIMPAKU-SECBINFHSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-3-9(2)17-15(19)11-6-4-5-10-13(18(21)22)8-7-12(14(10)11)16(17)20/h4-9H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 298.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 94831595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).