(2-bromoanthracen-1-yl)-nitromethanone

C15H8BrNO3 — CID 151926635

IUPAC(2-bromoanthracen-1-yl)-nitromethanone
SMILESO=C(c1c(Br)ccc2cc3ccccc3cc12)[N+](=O)[O-]
InChIInChI=1S/C15H8BrNO3/c16-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)15(18)17(19)20/h1-8H
InChIKeySXWYDYLFLSROGL-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.17
Rot. Bonds1

About (2-bromoanthracen-1-yl)-nitromethanone

(2-bromoanthracen-1-yl)-nitromethanone (PubChem CID 151926635) has the molecular formula C15H8BrNO3 and a molecular weight of 330.14 g/mol. Its IUPAC name is (2-bromoanthracen-1-yl)-nitromethanone.

Molecular Properties

Compound Name(2-bromoanthracen-1-yl)-nitromethanone
PubChem CID151926635
Molecular FormulaC15H8BrNO3
Molecular Weight330.14 g/mol
Exact Mass328.97
IUPAC Name(2-bromoanthracen-1-yl)-nitromethanone
SMILESO=C(c1c(Br)ccc2cc3ccccc3cc12)[N+](=O)[O-]
InChIInChI=1S/C15H8BrNO3/c16-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)15(18)17(19)20/h1-8H
InChIKeySXWYDYLFLSROGL-UHFFFAOYSA-N
XLogP4.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (2-bromoanthracen-1-yl)-nitromethanone?
The IUPAC name of (2-bromoanthracen-1-yl)-nitromethanone (CID 151926635) is (2-bromoanthracen-1-yl)-nitromethanone.
What is the SMILES notation for (2-bromoanthracen-1-yl)-nitromethanone?
The canonical SMILES for (2-bromoanthracen-1-yl)-nitromethanone is O=C(c1c(Br)ccc2cc3ccccc3cc12)[N+](=O)[O-].
What is the InChIKey of (2-bromoanthracen-1-yl)-nitromethanone?
The InChIKey is SXWYDYLFLSROGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO3/c16-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)15(18)17(19)20/h1-8H.
What are the key properties of (2-bromoanthracen-1-yl)-nitromethanone?
(2-bromoanthracen-1-yl)-nitromethanone has a molecular weight of 330.14 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromoanthracen-1-yl)-nitromethanone is sourced from PubChem (CID 151926635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).