N-[(2-bromo-3-nitrophenyl)methyl]aniline

C13H11BrN2O2 — CID 56641656

IUPACN-[(2-bromo-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccccc2)c1Br
InChIInChI=1S/C13H11BrN2O2/c14-13-10(5-4-8-12(13)16(17)18)9-15-11-6-2-1-3-7-11/h1-8,15H,9H2
InChIKeyWIXATVIVKDCNGM-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.97
Rot. Bonds4

About N-[(2-bromo-3-nitrophenyl)methyl]aniline

N-[(2-bromo-3-nitrophenyl)methyl]aniline (PubChem CID 56641656) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]aniline
PubChem CID56641656
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccccc2)c1Br
InChIInChI=1S/C13H11BrN2O2/c14-13-10(5-4-8-12(13)16(17)18)9-15-11-6-2-1-3-7-11/h1-8,15H,9H2
InChIKeyWIXATVIVKDCNGM-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]aniline?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]aniline (CID 56641656) is N-[(2-bromo-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]aniline?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccccc2)c1Br.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]aniline?
The InChIKey is WIXATVIVKDCNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-13-10(5-4-8-12(13)16(17)18)9-15-11-6-2-1-3-7-11/h1-8,15H,9H2.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]aniline?
N-[(2-bromo-3-nitrophenyl)methyl]aniline has a molecular weight of 307.15 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 56641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).