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

C12H15ClN2O3 — CID 113248967

IUPAC3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
SMILESNC1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCCOC1
InChIInChI=1S/C12H15ClN2O3/c13-10-2-3-11(15(16)17)9(6-10)7-12(14)4-1-5-18-8-12/h2-3,6H,1,4-5,7-8,14H2
InChIKeyNWPGPZKGTPZZPF-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.30
Rot. Bonds3

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

3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine (PubChem CID 113248967) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
PubChem CID113248967
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
SMILESNC1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCCOC1
InChIInChI=1S/C12H15ClN2O3/c13-10-2-3-11(15(16)17)9(6-10)7-12(14)4-1-5-18-8-12/h2-3,6H,1,4-5,7-8,14H2
InChIKeyNWPGPZKGTPZZPF-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-[(2,5-dichlorophenyl)methyl]oxan-3-amine
CID 65317527
1-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
3-[(5-chloro-2-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 114535393
1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196630
1-[(5-fluoro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 65020301
3-[(3-nitrophenyl)methyl]oxan-3-amine
CID 65019941
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
1-(5-chloro-2-nitrophenyl)cyclopropan-1-amine
CID 130545850
1-[(2,5-dichlorophenyl)methyl]cyclobutan-1-amine
CID 65317862
4-[(2,4-dinitrophenyl)methyl]oxan-4-amine
CID 66222657
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]oxan-3-amine?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine (CID 113248967) is 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine is NC1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCCOC1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
The InChIKey is NWPGPZKGTPZZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-2-3-11(15(16)17)9(6-10)7-12(14)4-1-5-18-8-12/h2-3,6H,1,4-5,7-8,14H2.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine?
3-[(5-chloro-2-nitrophenyl)methyl]oxan-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]oxan-3-amine is sourced from PubChem (CID 113248967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).