2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone

C16H12ClN5O3 — CID 7490603

IUPAC2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc(-c3cccc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3/c1-10-5-6-11(8-14(10)22(24)25)15(23)9-21-19-16(18-20-21)12-3-2-4-13(17)7-12/h2-8H,9H2,1H3
InChIKeyJQYJAWKTYHQEJU-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.09
Rot. Bonds5

About 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone

2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 7490603) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID7490603
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCc1ccc(C(=O)Cn2nnc(-c3cccc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3/c1-10-5-6-11(8-14(10)22(24)25)15(23)9-21-19-16(18-20-21)12-3-2-4-13(17)7-12/h2-8H,9H2,1H3
InChIKeyJQYJAWKTYHQEJU-UHFFFAOYSA-N
XLogP3.09
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.09
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-(3-chlorophenyl)tetrazol-2-yl]-1-(2,4-dimethylphenyl)ethanone
CID 7490677
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7533953
3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate
CID 86902658
2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid
CID 144719815
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7490582
ethyl N-[2-[5-(3-chlorophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490658
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7490847
5-(3-chlorophenyl)-2-[(2-methylphenyl)methyl]tetrazole
CID 7490709
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone (CID 7490603) is 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone is Cc1ccc(C(=O)Cn2nnc(-c3cccc(Cl)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is JQYJAWKTYHQEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-10-5-6-11(8-14(10)22(24)25)15(23)9-21-19-16(18-20-21)12-3-2-4-13(17)7-12/h2-8H,9H2,1H3.
What are the key properties of 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 357.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 7490603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).