1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol

C15H22N2O4 — CID 80743561

IUPAC1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
SMILESCC(C)Oc1cc(N2CC(O)(C(C)C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-10(2)15(18)8-16(9-15)12-5-13(17(19)20)7-14(6-12)21-11(3)4/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyVGMFHSAWDNUUHF-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.59
Rot. Bonds5

About 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol

1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol (PubChem CID 80743561) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
PubChem CID80743561
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
SMILESCC(C)Oc1cc(N2CC(O)(C(C)C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-10(2)15(18)8-16(9-15)12-5-13(17(19)20)7-14(6-12)21-11(3)4/h5-7,10-11,18H,8-9H2,1-4H3
InChIKeyVGMFHSAWDNUUHF-UHFFFAOYSA-N
XLogP2.59
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol (CID 80743561) is 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol is CC(C)Oc1cc(N2CC(O)(C(C)C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol?
The InChIKey is VGMFHSAWDNUUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)15(18)8-16(9-15)12-5-13(17(19)20)7-14(6-12)21-11(3)4/h5-7,10-11,18H,8-9H2,1-4H3.
What are the key properties of 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol?
1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol has a molecular weight of 294.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 80743561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).