2-nitro-2H-benzo[a]anthracen-1-one

C18H11NO3 — CID 162512293

IUPAC2-nitro-2H-benzo[a]anthracen-1-one
SMILESO=C1c2c(ccc3cc4ccccc4cc23)C=CC1[N+](=O)[O-]
InChIInChI=1S/C18H11NO3/c20-18-16(19(21)22)8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18/h1-10,16H
InChIKeyQOGFIWKPMBOEMA-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.85
Rot. Bonds1

About 2-nitro-2H-benzo[a]anthracen-1-one

2-nitro-2H-benzo[a]anthracen-1-one (PubChem CID 162512293) has the molecular formula C18H11NO3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-nitro-2H-benzo[a]anthracen-1-one.

Molecular Properties

Compound Name2-nitro-2H-benzo[a]anthracen-1-one
PubChem CID162512293
Molecular FormulaC18H11NO3
Molecular Weight289.29 g/mol
Exact Mass289.07
IUPAC Name2-nitro-2H-benzo[a]anthracen-1-one
SMILESO=C1c2c(ccc3cc4ccccc4cc23)C=CC1[N+](=O)[O-]
InChIInChI=1S/C18H11NO3/c20-18-16(19(21)22)8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18/h1-10,16H
InChIKeyQOGFIWKPMBOEMA-UHFFFAOYSA-N
XLogP3.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.85
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2H-benzo[a]anthracen-1-one
CID 141196101
anthracene;2H-benzo[a]anthracen-1-one
CID 163578321
naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
1-oxo-2H-benzo[a]anthracene-3-carbonitrile
CID 88726368
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
2,3-dinitrohexacene
CID 101108857
anthracene;cyclohexa-2,5-diene-1,4-dione
CID 118268436
benzene-1,4-diamine;1-nitrotetracene
CID 157077126
2-(1-pyridin-2-ylanthracen-2-yl)pyridine
CID 19367617
CID 157090523
CID 157090523
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2H-benzo[a]anthracen-1-one?
The IUPAC name of 2-nitro-2H-benzo[a]anthracen-1-one (CID 162512293) is 2-nitro-2H-benzo[a]anthracen-1-one.
What is the SMILES notation for 2-nitro-2H-benzo[a]anthracen-1-one?
The canonical SMILES for 2-nitro-2H-benzo[a]anthracen-1-one is O=C1c2c(ccc3cc4ccccc4cc23)C=CC1[N+](=O)[O-].
What is the InChIKey of 2-nitro-2H-benzo[a]anthracen-1-one?
The InChIKey is QOGFIWKPMBOEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3/c20-18-16(19(21)22)8-7-11-5-6-14-9-12-3-1-2-4-13(12)10-15(14)17(11)18/h1-10,16H.
What are the key properties of 2-nitro-2H-benzo[a]anthracen-1-one?
2-nitro-2H-benzo[a]anthracen-1-one has a molecular weight of 289.29 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2H-benzo[a]anthracen-1-one is sourced from PubChem (CID 162512293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).