5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline

C12H15ClN2O3 — CID 62386853

IUPAC5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCC1CCOCC1
InChIInChI=1S/C12H15ClN2O3/c13-10-1-2-12(15(16)17)11(7-10)14-8-9-3-5-18-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyOBFRBHGDWLSLOD-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.09
Rot. Bonds4

About 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline

5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline (PubChem CID 62386853) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
PubChem CID62386853
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCC1CCOCC1
InChIInChI=1S/C12H15ClN2O3/c13-10-1-2-12(15(16)17)11(7-10)14-8-9-3-5-18-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyOBFRBHGDWLSLOD-UHFFFAOYSA-N
XLogP3.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.09
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

[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate
CID 126616194
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
6-chloro-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 63705752
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline (CID 62386853) is 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline is O=[N+]([O-])c1ccc(Cl)cc1NCC1CCOCC1.
What is the InChIKey of 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline?
The InChIKey is OBFRBHGDWLSLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-1-2-12(15(16)17)11(7-10)14-8-9-3-5-18-6-4-9/h1-2,7,9,14H,3-6,8H2.
What are the key properties of 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline?
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline has a molecular weight of 270.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62386853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).