heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride

C17H29ClN2O3 — CID 174817003

IUPACheptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride
SMILESCCCCCCC.Cc1cc(OC2CNC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O3.C7H16.ClH/c1-7-4-8(15-9-5-11-6-9)2-3-10(7)12(13)14;1-3-5-7-6-4-2;/h2-4,9,11H,5-6H2,1H3;3-7H2,1-2H3;1H
InChIKeyPVKGRRIZGIQYLY-UHFFFAOYSA-N
MW344.88 g/mol
LogP4.65
Rot. Bonds7

About heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride

heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride (PubChem CID 174817003) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride.

Molecular Properties

Compound Nameheptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride
PubChem CID174817003
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC Nameheptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride
SMILESCCCCCCC.Cc1cc(OC2CNC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C10H12N2O3.C7H16.ClH/c1-7-4-8(15-9-5-11-6-9)2-3-10(7)12(13)14;1-3-5-7-6-4-2;/h2-4,9,11H,5-6H2,1H3;3-7H2,1-2H3;1H
InChIKeyPVKGRRIZGIQYLY-UHFFFAOYSA-N
XLogP4.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride?
The IUPAC name of heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride (CID 174817003) is heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride.
What is the SMILES notation for heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride?
The canonical SMILES for heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride is CCCCCCC.Cc1cc(OC2CNC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride?
The InChIKey is PVKGRRIZGIQYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C7H16.ClH/c1-7-4-8(15-9-5-11-6-9)2-3-10(7)12(13)14;1-3-5-7-6-4-2;/h2-4,9,11H,5-6H2,1H3;3-7H2,1-2H3;1H.
What are the key properties of heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride?
heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;3-(3-methyl-4-nitrophenoxy)azetidine;hydrochloride is sourced from PubChem (CID 174817003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).