2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione

C14H8BrNO2 — CID 89436390

IUPAC2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione
SMILESO=C1C=C(C2=C=C(CBr)N2)C(=O)c2ccccc21
InChIInChI=1S/C14H8BrNO2/c15-7-8-5-12(16-8)11-6-13(17)9-3-1-2-4-10(9)14(11)18/h1-4,6,16H,7H2
InChIKeyMZBBVWVMNQFCCN-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.36
Rot. Bonds2

About 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione

2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione (PubChem CID 89436390) has the molecular formula C14H8BrNO2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione
PubChem CID89436390
Molecular FormulaC14H8BrNO2
Molecular Weight302.13 g/mol
Exact Mass300.97
IUPAC Name2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione
SMILESO=C1C=C(C2=C=C(CBr)N2)C(=O)c2ccccc21
InChIInChI=1S/C14H8BrNO2/c15-7-8-5-12(16-8)11-6-13(17)9-3-1-2-4-10(9)14(11)18/h1-4,6,16H,7H2
InChIKeyMZBBVWVMNQFCCN-UHFFFAOYSA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione (CID 89436390) is 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione is O=C1C=C(C2=C=C(CBr)N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione?
The InChIKey is MZBBVWVMNQFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2/c15-7-8-5-12(16-8)11-6-13(17)9-3-1-2-4-10(9)14(11)18/h1-4,6,16H,7H2.
What are the key properties of 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione?
2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione has a molecular weight of 302.13 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-1-azacyclobuta-2,3-dien-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 89436390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).