3-nitrobenzo[b]phenalen-7-one

C17H9NO3 — CID 2825690

IUPAC3-nitrobenzo[b]phenalen-7-one
SMILESO=C1c2ccccc2-c2ccc([N+](=O)[O-])c3cccc1c23
InChIInChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
InChIKeyQAJOWHGESRCVLY-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.96
Rot. Bonds1

About 3-nitrobenzo[b]phenalen-7-one

3-nitrobenzo[b]phenalen-7-one (PubChem CID 2825690) has the molecular formula C17H9NO3 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-nitrobenzo[b]phenalen-7-one.

Molecular Properties

Compound Name3-nitrobenzo[b]phenalen-7-one
PubChem CID2825690
Molecular FormulaC17H9NO3
Molecular Weight275.26 g/mol
Exact Mass275.06
IUPAC Name3-nitrobenzo[b]phenalen-7-one
SMILESO=C1c2ccccc2-c2ccc([N+](=O)[O-])c3cccc1c23
InChIInChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H
InChIKeyQAJOWHGESRCVLY-UHFFFAOYSA-N
XLogP3.96
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 819865
anthracene-9,10-dione;1,2-dinitrobenzene
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2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
3-(5-chloro-2-nitrophenyl)fluoranthene
CID 134301029
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
CID 177480209
nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
CID 8317
2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 91941885
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934

Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzo[b]phenalen-7-one?
The IUPAC name of 3-nitrobenzo[b]phenalen-7-one (CID 2825690) is 3-nitrobenzo[b]phenalen-7-one.
What is the SMILES notation for 3-nitrobenzo[b]phenalen-7-one?
The canonical SMILES for 3-nitrobenzo[b]phenalen-7-one is O=C1c2ccccc2-c2ccc([N+](=O)[O-])c3cccc1c23.
What is the InChIKey of 3-nitrobenzo[b]phenalen-7-one?
The InChIKey is QAJOWHGESRCVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H.
What are the key properties of 3-nitrobenzo[b]phenalen-7-one?
3-nitrobenzo[b]phenalen-7-one has a molecular weight of 275.26 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzo[b]phenalen-7-one is sourced from PubChem (CID 2825690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).