1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone

C21H15ClN6O5 — CID 88844702

IUPAC1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2N=C(c3cccc([N+](=O)[O-])c3)NN2c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C21H15ClN6O5/c1-13(29)14-5-7-16(8-6-14)25-23-21(15-3-2-4-17(11-15)27(30)31)24-26(25)20-12-18(28(32)33)9-10-19(20)22/h2-12H,1H3,(H,23,24)
InChIKeyYGZGRVBLBBYCFS-UHFFFAOYSA-N
MW466.84 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone

1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone (PubChem CID 88844702) has the molecular formula C21H15ClN6O5 and a molecular weight of 466.84 g/mol. Its IUPAC name is 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone
PubChem CID88844702
Molecular FormulaC21H15ClN6O5
Molecular Weight466.84 g/mol
Exact Mass466.08
IUPAC Name1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2N=C(c3cccc([N+](=O)[O-])c3)NN2c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C21H15ClN6O5/c1-13(29)14-5-7-16(8-6-14)25-23-21(15-3-2-4-17(11-15)27(30)31)24-26(25)20-12-18(28(32)33)9-10-19(20)22/h2-12H,1H3,(H,23,24)
InChIKeyYGZGRVBLBBYCFS-UHFFFAOYSA-N
XLogP4.47
TPSA134.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 54.47
H-Bond Donors ≤ 51
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

2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazole;hydrochloride
CID 171375760
3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-1H-tetrazole
CID 135518352
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
1-[(2R)-2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063794
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-[4-(2-methyl-5-nitrobenzimidazol-1-yl)phenyl]ethanone
CID 71318567
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126
(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98452572
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone (CID 88844702) is 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone is CC(=O)c1ccc(N2N=C(c3cccc([N+](=O)[O-])c3)NN2c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone?
The InChIKey is YGZGRVBLBBYCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O5/c1-13(29)14-5-7-16(8-6-14)25-23-21(15-3-2-4-17(11-15)27(30)31)24-26(25)20-12-18(28(32)33)9-10-19(20)22/h2-12H,1H3,(H,23,24).
What are the key properties of 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone?
1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone has a molecular weight of 466.84 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 88844702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).