1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone

C17H15N5O5 — CID 9196152

IUPAC1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone
SMILESCOc1ccc(-c2nnn(-c3ccc(C(C)=O)cc3[N+](=O)[O-])n2)cc1OC
InChIInChI=1S/C17H15N5O5/c1-10(23)11-4-6-13(14(8-11)22(24)25)21-19-17(18-20-21)12-5-7-15(26-2)16(9-12)27-3/h4-9H,1-3H3
InChIKeyADNHLNFDGSSODU-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.46
Rot. Bonds6

About 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone

1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone (PubChem CID 9196152) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone
PubChem CID9196152
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone
SMILESCOc1ccc(-c2nnn(-c3ccc(C(C)=O)cc3[N+](=O)[O-])n2)cc1OC
InChIInChI=1S/C17H15N5O5/c1-10(23)11-4-6-13(14(8-11)22(24)25)21-19-17(18-20-21)12-5-7-15(26-2)16(9-12)27-3/h4-9H,1-3H3
InChIKeyADNHLNFDGSSODU-UHFFFAOYSA-N
XLogP2.46
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
sodium 4-acetyl-2-nitrophenolate
CID 158587086
methyl 4-[2-(4-amino-2-methoxyphenyl)tetrazol-5-yl]benzoate
CID 102411161
N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
CID 1473823
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone (CID 9196152) is 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone is COc1ccc(-c2nnn(-c3ccc(C(C)=O)cc3[N+](=O)[O-])n2)cc1OC.
What is the InChIKey of 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone?
The InChIKey is ADNHLNFDGSSODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-10(23)11-4-6-13(14(8-11)22(24)25)21-19-17(18-20-21)12-5-7-15(26-2)16(9-12)27-3/h4-9H,1-3H3.
What are the key properties of 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone?
1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone has a molecular weight of 369.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9196152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).