4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile

C14H9Br2N3O2 — CID 107797243

IUPAC4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9Br2N3O2/c15-11-3-2-10(7-17)13(6-11)18-8-9-1-4-12(16)14(5-9)19(20)21/h1-6,18H,8H2
InChIKeySGZIRXGRMIRWJX-UHFFFAOYSA-N
MW411.05 g/mol
LogP4.60
Rot. Bonds4

About 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile

4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile (PubChem CID 107797243) has the molecular formula C14H9Br2N3O2 and a molecular weight of 411.05 g/mol. Its IUPAC name is 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
PubChem CID107797243
Molecular FormulaC14H9Br2N3O2
Molecular Weight411.05 g/mol
Exact Mass408.91
IUPAC Name4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9Br2N3O2/c15-11-3-2-10(7-17)13(6-11)18-8-9-1-4-12(16)14(5-9)19(20)21/h1-6,18H,8H2
InChIKeySGZIRXGRMIRWJX-UHFFFAOYSA-N
XLogP4.60
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.05
LogP ≤ 54.60
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

5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
CID 107797752
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 107797419
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile (CID 107797243) is 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(Br)cc1NCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile?
The InChIKey is SGZIRXGRMIRWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N3O2/c15-11-3-2-10(7-17)13(6-11)18-8-9-1-4-12(16)14(5-9)19(20)21/h1-6,18H,8H2.
What are the key properties of 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile?
4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile has a molecular weight of 411.05 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 107797243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).