3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine

C12H15ClN2O3 — CID 114535393

IUPAC3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1(N)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-8-12(14,4-5-18-8)7-9-6-10(13)2-3-11(9)15(16)17/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyFBQOMXXIRIENQF-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.30
Rot. Bonds3

About 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine

3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine (PubChem CID 114535393) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine
PubChem CID114535393
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1(N)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3/c1-8-12(14,4-5-18-8)7-9-6-10(13)2-3-11(9)15(16)17/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyFBQOMXXIRIENQF-UHFFFAOYSA-N
XLogP2.30
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 113248967
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
1-(5-chloro-2-nitrophenyl)cyclopropan-1-amine
CID 130545850
1-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580888
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine (CID 114535393) is 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine is CC1OCCC1(N)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine?
The InChIKey is FBQOMXXIRIENQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-12(14,4-5-18-8)7-9-6-10(13)2-3-11(9)15(16)17/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine?
3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine has a molecular weight of 270.72 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 114535393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).