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

C19H19ClN6O3 — CID 171982046

IUPAC4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine
SMILESCc1ccc(Cl)cc1-n1nnnc1C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C19H19ClN6O3/c1-13-2-5-15(20)12-17(13)25-19(21-22-23-25)18(24-8-10-29-11-9-24)14-3-6-16(7-4-14)26(27)28/h2-7,12,18H,8-11H2,1H3
InChIKeySLFVCQFBXHJWSS-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.95
Rot. Bonds5

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

4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine (PubChem CID 171982046) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine.

Molecular Properties

Compound Name4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine
PubChem CID171982046
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC Name4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine
SMILESCc1ccc(Cl)cc1-n1nnnc1C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C19H19ClN6O3/c1-13-2-5-15(20)12-17(13)25-19(21-22-23-25)18(24-8-10-29-11-9-24)14-3-6-16(7-4-14)26(27)28/h2-7,12,18H,8-11H2,1H3
InChIKeySLFVCQFBXHJWSS-UHFFFAOYSA-N
XLogP2.95
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.95
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-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine?
The IUPAC name of 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine (CID 171982046) is 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine.
What is the SMILES notation for 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine?
The canonical SMILES for 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine is Cc1ccc(Cl)cc1-n1nnnc1C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1.
What is the InChIKey of 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine?
The InChIKey is SLFVCQFBXHJWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c1-13-2-5-15(20)12-17(13)25-19(21-22-23-25)18(24-8-10-29-11-9-24)14-3-6-16(7-4-14)26(27)28/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine?
4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine has a molecular weight of 414.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]-(4-nitrophenyl)methyl]morpholine is sourced from PubChem (CID 171982046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).