2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline

C13H12BrN3O2 — CID 104815004

IUPAC2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESCc1cc(Br)c(NCc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O2/c1-9-6-11(14)12(7-13(9)17(18)19)16-8-10-4-2-3-5-15-10/h2-7,16H,8H2,1H3
InChIKeyFGZLTQJLUGIXTF-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.67
Rot. Bonds4

About 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline

2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline (PubChem CID 104815004) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
PubChem CID104815004
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESCc1cc(Br)c(NCc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O2/c1-9-6-11(14)12(7-13(9)17(18)19)16-8-10-4-2-3-5-15-10/h2-7,16H,8H2,1H3
InChIKeyFGZLTQJLUGIXTF-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.67
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

6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
6-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 80718363
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
2,5-dibromo-N-(pyridin-2-ylmethyl)aniline
CID 43736724

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline (CID 104815004) is 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline is Cc1cc(Br)c(NCc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is FGZLTQJLUGIXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-9-6-11(14)12(7-13(9)17(18)19)16-8-10-4-2-3-5-15-10/h2-7,16H,8H2,1H3.
What are the key properties of 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline?
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 322.16 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 104815004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).