5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one

C23H23BN2O6 — CID 161017676

IUPAC5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1[N+](=O)[O-])C(=O)CCC2.OB(O)c1ccc2c3c(ccnc13)CCC2
InChIInChI=1S/C12H12BNO2.C11H11NO4/c15-13(16)10-5-4-8-2-1-3-9-6-7-14-12(10)11(8)9;1-16-9-6-5-7-3-2-4-8(13)10(7)11(9)12(14)15/h4-7,15-16H,1-3H2;5-6H,2-4H2,1H3
InChIKeyTXYBHABQNBCXSA-UHFFFAOYSA-N
MW434.26 g/mol
LogP2.53
Rot. Bonds3

About 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one

5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 161017676) has the molecular formula C23H23BN2O6 and a molecular weight of 434.26 g/mol. Its IUPAC name is 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one
PubChem CID161017676
Molecular FormulaC23H23BN2O6
Molecular Weight434.26 g/mol
Exact Mass434.16
IUPAC Name5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1ccc2c(c1[N+](=O)[O-])C(=O)CCC2.OB(O)c1ccc2c3c(ccnc13)CCC2
InChIInChI=1S/C12H12BNO2.C11H11NO4/c15-13(16)10-5-4-8-2-1-3-9-6-7-14-12(10)11(8)9;1-16-9-6-5-7-3-2-4-8(13)10(7)11(9)12(14)15/h4-7,15-16H,1-3H2;5-6H,2-4H2,1H3
InChIKeyTXYBHABQNBCXSA-UHFFFAOYSA-N
XLogP2.53
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid
CID 22622963
9-methoxy-7-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene
CID 59613717
4-nitro-3-oxo-1,2-dihydroinden-5-olate
CID 6946836
2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
CID 67624355
4-chloro-5-methoxy-8-nitroquinoline
CID 19592414
1-amino-6,7-dihydro-5H-isoquinolin-8-one
CID 126696681
6-methoxy-4-methyl-8-nitroquinolin-7-amine
CID 593976
4-cyclopentyl-8-methoxy-5-nitroquinoline
CID 155676091
7-chloro-6-methoxy-4-methyl-8-nitroquinoline
CID 619863
4-bromo-8-methoxy-6-methyl-5-nitroquinoline
CID 11738035
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
5-methoxy-4-nitro-2,1,3-benzoselenadiazole
CID 11065092

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one (CID 161017676) is 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one is COc1ccc2c(c1[N+](=O)[O-])C(=O)CCC2.OB(O)c1ccc2c3c(ccnc13)CCC2.
What is the InChIKey of 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is TXYBHABQNBCXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO2.C11H11NO4/c15-13(16)10-5-4-8-2-1-3-9-6-7-14-12(10)11(8)9;1-16-9-6-5-7-3-2-4-8(13)10(7)11(9)12(14)15/h4-7,15-16H,1-3H2;5-6H,2-4H2,1H3.
What are the key properties of 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one?
5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 434.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydro-4H-benzo[de]quinolin-9-ylboronic acid;7-methoxy-8-nitro-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 161017676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).