5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole

C9H8ClN5O2 — CID 103084320

IUPAC5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
SMILESCC(Cl)c1nnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN5O2/c1-6(10)9-11-12-13-14(9)7-3-2-4-8(5-7)15(16)17/h2-6H,1H3
InChIKeyVNXHXWIWGSDPIF-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.87
Rot. Bonds3

About 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole

5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole (PubChem CID 103084320) has the molecular formula C9H8ClN5O2 and a molecular weight of 253.65 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
PubChem CID103084320
Molecular FormulaC9H8ClN5O2
Molecular Weight253.65 g/mol
Exact Mass253.04
IUPAC Name5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole
SMILESCC(Cl)c1nnnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClN5O2/c1-6(10)9-11-12-13-14(9)7-3-2-4-8(5-7)15(16)17/h2-6H,1H3
InChIKeyVNXHXWIWGSDPIF-UHFFFAOYSA-N
XLogP1.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[1-(4-chloro-3-nitrophenyl)tetrazol-5-yl]ethanamine
CID 82227925
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
1-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7411184
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
1-[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
CID 103086024
5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328227
N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085127
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
1-[1-(3-bromophenyl)tetrazol-5-yl]ethanamine;hydrochloride
CID 122714845
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 62679220

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole (CID 103084320) is 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole is CC(Cl)c1nnnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole?
The InChIKey is VNXHXWIWGSDPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2/c1-6(10)9-11-12-13-14(9)7-3-2-4-8(5-7)15(16)17/h2-6H,1H3.
What are the key properties of 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole?
5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole has a molecular weight of 253.65 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-(3-nitrophenyl)tetrazole is sourced from PubChem (CID 103084320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).