benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone

C11H6N4O4 — CID 840000

IUPACbenzotriazol-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)n1nnc2ccccc21
InChIInChI=1S/C11H6N4O4/c16-11(9-5-6-10(19-9)15(17)18)14-8-4-2-1-3-7(8)12-13-14/h1-6H
InChIKeyZPNXQDQUIPHRQB-UHFFFAOYSA-N
MW258.19 g/mol
LogP1.62
Rot. Bonds2

About benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone

benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone (PubChem CID 840000) has the molecular formula C11H6N4O4 and a molecular weight of 258.19 g/mol. Its IUPAC name is benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(5-nitrofuran-2-yl)methanone
PubChem CID840000
Molecular FormulaC11H6N4O4
Molecular Weight258.19 g/mol
Exact Mass258.04
IUPAC Namebenzotriazol-1-yl-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)n1nnc2ccccc21
InChIInChI=1S/C11H6N4O4/c16-11(9-5-6-10(19-9)15(17)18)14-8-4-2-1-3-7(8)12-13-14/h1-6H
InChIKeyZPNXQDQUIPHRQB-UHFFFAOYSA-N
XLogP1.62
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(2-Furoyl)-1H-benzotriazole
CID 792914
Benzotriazol-1-yl-(5-bromofuran-2-yl)methanone
CID 871570
N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104244
2-(5-Nitrofuran-2-yl)-1,3-benzoxazole
CID 14374181
N-[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1139557
N-(2,1,3-benzoxadiazol-4-yl)furan-2-carboxamide
CID 1512168
5-nitro-N-(2-phenyl-2H-benzotriazol-5-yl)furan-2-carboxamide
CID 774026
N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104243
N-[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]-5-nitrofuran-2-carboxamide
CID 1104246
N-(2,1,3-benzothiadiazol-4-yl)-5-nitrofuran-2-carboxamide
CID 46336638
5-(Benzotriazol-1-yl)furan-2-carboxylic acid
CID 62204394
5-(benzotriazol-1-yl)-N-methylfuran-2-carboxamide
CID 70964361

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone?
The IUPAC name of benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone (CID 840000) is benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone?
The InChIKey is ZPNXQDQUIPHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O4/c16-11(9-5-6-10(19-9)15(17)18)14-8-4-2-1-3-7(8)12-13-14/h1-6H.
What are the key properties of benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone?
benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone has a molecular weight of 258.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 840000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).