1-(3-nitropyren-4-yl)ethanone

C18H11NO3 — CID 25186269

IUPAC1-(3-nitropyren-4-yl)ethanone
SMILESCC(=O)c1cc2cccc3ccc4ccc([N+](=O)[O-])c1c4c32
InChIInChI=1S/C18H11NO3/c1-10(20)14-9-13-4-2-3-11-5-6-12-7-8-15(19(21)22)18(14)17(12)16(11)13/h2-9H,1H3
InChIKeySVJIZJDIYXGHNO-UHFFFAOYSA-N
MW289.29 g/mol
LogP4.69
Rot. Bonds2

About 1-(3-nitropyren-4-yl)ethanone

1-(3-nitropyren-4-yl)ethanone (PubChem CID 25186269) has the molecular formula C18H11NO3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(3-nitropyren-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-nitropyren-4-yl)ethanone
PubChem CID25186269
Molecular FormulaC18H11NO3
Molecular Weight289.29 g/mol
Exact Mass289.07
IUPAC Name1-(3-nitropyren-4-yl)ethanone
SMILESCC(=O)c1cc2cccc3ccc4ccc([N+](=O)[O-])c1c4c32
InChIInChI=1S/C18H11NO3/c1-10(20)14-9-13-4-2-3-11-5-6-12-7-8-15(19(21)22)18(14)17(12)16(11)13/h2-9H,1H3
InChIKeySVJIZJDIYXGHNO-UHFFFAOYSA-N
XLogP4.69
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 54.69
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_3', 'substructure': 'N/A'}

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Related Compounds

3-iodosyl-4,5-dinitronaphthalene-2-carboxylic acid
CID 23357741
1,7-dinitroperylene;bis(prop-2-enoic acid)
CID 175303481
4-nitrophenanthrene
CID 139058403
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
8-nitro-N-propan-2-ylnaphthalene-1-carboxamide
CID 163233016
methane;1-nitroanthracen-9-ol
CID 21197329
ethane;8-nitronaphthalen-1-amine
CID 143448264
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
1-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitropyren-4-yl)ethanone?
The IUPAC name of 1-(3-nitropyren-4-yl)ethanone (CID 25186269) is 1-(3-nitropyren-4-yl)ethanone.
What is the SMILES notation for 1-(3-nitropyren-4-yl)ethanone?
The canonical SMILES for 1-(3-nitropyren-4-yl)ethanone is CC(=O)c1cc2cccc3ccc4ccc([N+](=O)[O-])c1c4c32.
What is the InChIKey of 1-(3-nitropyren-4-yl)ethanone?
The InChIKey is SVJIZJDIYXGHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3/c1-10(20)14-9-13-4-2-3-11-5-6-12-7-8-15(19(21)22)18(14)17(12)16(11)13/h2-9H,1H3.
What are the key properties of 1-(3-nitropyren-4-yl)ethanone?
1-(3-nitropyren-4-yl)ethanone has a molecular weight of 289.29 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitropyren-4-yl)ethanone is sourced from PubChem (CID 25186269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).