2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone

C15H10BrN5O3 — CID 9421917

IUPAC2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone
SMILESO=C(Cn1nnnc1-c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10BrN5O3/c16-12-5-1-11(2-6-12)15-17-18-19-20(15)9-14(22)10-3-7-13(8-4-10)21(23)24/h1-8H,9H2
InChIKeyYJXDWDBDNRAKSS-UHFFFAOYSA-N
MW388.18 g/mol
LogP2.89
Rot. Bonds5

About 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone

2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone (PubChem CID 9421917) has the molecular formula C15H10BrN5O3 and a molecular weight of 388.18 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone
PubChem CID9421917
Molecular FormulaC15H10BrN5O3
Molecular Weight388.18 g/mol
Exact Mass387.00
IUPAC Name2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone
SMILESO=C(Cn1nnnc1-c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10BrN5O3/c16-12-5-1-11(2-6-12)15-17-18-19-20(15)9-14(22)10-3-7-13(8-4-10)21(23)24/h1-8H,9H2
InChIKeyYJXDWDBDNRAKSS-UHFFFAOYSA-N
XLogP2.89
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 52.89
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

2-[5-(4-bromophenyl)tetrazol-1-yl]-1-piperidin-1-ylethanone
CID 9421864
N-[4-[2-[5-(4-chlorophenyl)tetrazol-1-yl]acetyl]phenyl]acetamide
CID 9421663
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317
2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-(4-chlorophenyl)ethanone
CID 21205476
2-[5-(4-hydroxyphenyl)tetrazol-1-yl]acetic acid
CID 135761962
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 2044846
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
2-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-4-ium-1-yl]-1-phenylethanone
CID 21205475
1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
CID 53319965
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]acetic acid
CID 66041963
1-bromo-4-nitrobenzene;ethane
CID 91498714

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone (CID 9421917) is 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone is O=C(Cn1nnnc1-c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone?
The InChIKey is YJXDWDBDNRAKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O3/c16-12-5-1-11(2-6-12)15-17-18-19-20(15)9-14(22)10-3-7-13(8-4-10)21(23)24/h1-8H,9H2.
What are the key properties of 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone?
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone has a molecular weight of 388.18 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)tetrazol-1-yl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 9421917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).