4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline

C12H15BrN2O3 — CID 62386169

IUPAC4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC1CCOCC1
InChIInChI=1S/C12H15BrN2O3/c13-10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-18-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyZGOWSQADZQSUHN-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline

4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline (PubChem CID 62386169) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
PubChem CID62386169
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC1CCOCC1
InChIInChI=1S/C12H15BrN2O3/c13-10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-18-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyZGOWSQADZQSUHN-UHFFFAOYSA-N
XLogP3.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.20
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-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
7-[(4-bromo-2-nitroanilino)methyl]-6,7,8,8a-tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazin-4-one
CID 143829940
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
4-bromo-N-(2-cyclohexyloxyethyl)-2-nitroaniline
CID 63828256
4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-nitroaniline
CID 63898789
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline (CID 62386169) is 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline is O=[N+]([O-])c1cc(Br)ccc1NCC1CCOCC1.
What is the InChIKey of 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline?
The InChIKey is ZGOWSQADZQSUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-18-6-4-9/h1-2,7,9,14H,3-6,8H2.
What are the key properties of 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline?
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline has a molecular weight of 315.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62386169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).