4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline

C14H10N10O2 — CID 57134720

IUPAC4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
SMILESNc1ccc(-n2nnnc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10N10O2/c15-9-1-3-10(4-2-9)22-13(16-18-20-22)14-17-19-21-23(14)11-5-7-12(8-6-11)24(25)26/h1-8H,15H2
InChIKeyWQDDZFRXHPYFBQ-UHFFFAOYSA-N
MW350.30 g/mol
LogP0.80
Rot. Bonds4

About 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline

4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline (PubChem CID 57134720) has the molecular formula C14H10N10O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
PubChem CID57134720
Molecular FormulaC14H10N10O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
SMILESNc1ccc(-n2nnnc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10N10O2/c15-9-1-3-10(4-2-9)22-13(16-18-20-22)14-17-19-21-23(14)11-5-7-12(8-6-11)24(25)26/h1-8H,15H2
InChIKeyWQDDZFRXHPYFBQ-UHFFFAOYSA-N
XLogP0.80
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(4-nitrophenyl)tetrazole;5-methyl-2-(4-nitrophenyl)tetrazole;4-(5-methyltetrazol-1-yl)aniline;4-(5-methyltetrazol-2-yl)aniline
CID 157103551
5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
CID 19935790
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
5-amino-1-(4-nitrophenyl)triazole-4-carbonitrile
CID 2748762
5-(2,2-diphenylethenyl)-1-(4-nitrophenyl)tetrazole
CID 122207433
5-amino-1-(4-nitrophenyl)triazole-4-carboxylic acid
CID 66524061
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
1-(4-nitrophenyl)-5-[(2S)-3-phenyl-2H-azirin-2-yl]tetrazole
CID 154719238

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline?
The IUPAC name of 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline (CID 57134720) is 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline?
The canonical SMILES for 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline is Nc1ccc(-n2nnnc2-c2nnnn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline?
The InChIKey is WQDDZFRXHPYFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N10O2/c15-9-1-3-10(4-2-9)22-13(16-18-20-22)14-17-19-21-23(14)11-5-7-12(8-6-11)24(25)26/h1-8H,15H2.
What are the key properties of 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline?
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline has a molecular weight of 350.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline is sourced from PubChem (CID 57134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).