4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine

C17H22N6O3 — CID 56696988

IUPAC4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine
SMILESCc1cc([N+](=O)[O-])ccc1-n1nnnc1C1(N2CCOCC2)CCCC1
InChIInChI=1S/C17H22N6O3/c1-13-12-14(23(24)25)4-5-15(13)22-16(18-19-20-22)17(6-2-3-7-17)21-8-10-26-11-9-21/h4-5,12H,2-3,6-11H2,1H3
InChIKeyRQKDPDIXIJBOCW-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.98
Rot. Bonds4

About 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine

4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine (PubChem CID 56696988) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine.

Molecular Properties

Compound Name4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine
PubChem CID56696988
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine
SMILESCc1cc([N+](=O)[O-])ccc1-n1nnnc1C1(N2CCOCC2)CCCC1
InChIInChI=1S/C17H22N6O3/c1-13-12-14(23(24)25)4-5-15(13)22-16(18-19-20-22)17(6-2-3-7-17)21-8-10-26-11-9-21/h4-5,12H,2-3,6-11H2,1H3
InChIKeyRQKDPDIXIJBOCW-UHFFFAOYSA-N
XLogP1.98
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine?
The IUPAC name of 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine (CID 56696988) is 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine.
What is the SMILES notation for 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine?
The canonical SMILES for 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine is Cc1cc([N+](=O)[O-])ccc1-n1nnnc1C1(N2CCOCC2)CCCC1.
What is the InChIKey of 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine?
The InChIKey is RQKDPDIXIJBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-13-12-14(23(24)25)4-5-15(13)22-16(18-19-20-22)17(6-2-3-7-17)21-8-10-26-11-9-21/h4-5,12H,2-3,6-11H2,1H3.
What are the key properties of 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine?
4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine has a molecular weight of 358.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2-methyl-4-nitrophenyl)tetrazol-5-yl]cyclopentyl]morpholine is sourced from PubChem (CID 56696988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).