N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline

C13H10BrN3O4 — CID 56641777

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc([N+](=O)[O-])c2Br)cc1
InChIInChI=1S/C13H10BrN3O4/c14-13-9(2-1-3-12(13)17(20)21)8-15-10-4-6-11(7-5-10)16(18)19/h1-7,15H,8H2
InChIKeyFSAKAIYDKYDGCI-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.88
Rot. Bonds5

About N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline

N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline (PubChem CID 56641777) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline
PubChem CID56641777
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc([N+](=O)[O-])c2Br)cc1
InChIInChI=1S/C13H10BrN3O4/c14-13-9(2-1-3-12(13)17(20)21)8-15-10-4-6-11(7-5-10)16(18)19/h1-7,15H,8H2
InChIKeyFSAKAIYDKYDGCI-UHFFFAOYSA-N
XLogP3.88
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-nitroaniline?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline (CID 56641777) is N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cccc([N+](=O)[O-])c2Br)cc1.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline?
The InChIKey is FSAKAIYDKYDGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-13-9(2-1-3-12(13)17(20)21)8-15-10-4-6-11(7-5-10)16(18)19/h1-7,15H,8H2.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline?
N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline has a molecular weight of 352.14 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 56641777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).