1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone

C18H16N6O3 — CID 1129875

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C18H16N6O3/c25-17(22-11-3-5-13-4-1-2-6-16(13)22)12-23-20-18(19-21-23)14-7-9-15(10-8-14)24(26)27/h1-2,4,6-10H,3,5,11-12H2
InChIKeyVBVXEGYBCSPHLU-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.23
Rot. Bonds4

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone (PubChem CID 1129875) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
PubChem CID1129875
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C18H16N6O3/c25-17(22-11-3-5-13-4-1-2-6-16(13)22)12-23-20-18(19-21-23)14-7-9-15(10-8-14)24(26)27/h1-2,4,6-10H,3,5,11-12H2
InChIKeyVBVXEGYBCSPHLU-UHFFFAOYSA-N
XLogP2.23
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.23
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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 2433301
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3136446
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-[4-(morpholin-4-ylmethyl)phenyl]tetrazol-2-yl]ethanone
CID 646381
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7589240
[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 175183794
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
1-(2,3-dihydroindol-1-yl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 7672559
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 133309405
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone (CID 1129875) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone?
The InChIKey is VBVXEGYBCSPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c25-17(22-11-3-5-13-4-1-2-6-16(13)22)12-23-20-18(19-21-23)14-7-9-15(10-8-14)24(26)27/h1-2,4,6-10H,3,5,11-12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone has a molecular weight of 364.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 1129875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).