3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile

C15H12BrN3O2 — CID 103350743

IUPAC3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrN3O2/c1-10-2-3-11(8-17)6-15(10)18-9-12-4-13(16)7-14(5-12)19(20)21/h2-7,18H,9H2,1H3
InChIKeyJHKKTORZVFOJII-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.15
Rot. Bonds4

About 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile

3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile (PubChem CID 103350743) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile
PubChem CID103350743
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrN3O2/c1-10-2-3-11(8-17)6-15(10)18-9-12-4-13(16)7-14(5-12)19(20)21/h2-7,18H,9H2,1H3
InChIKeyJHKKTORZVFOJII-UHFFFAOYSA-N
XLogP4.15
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.15
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

N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile (CID 103350743) is 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile?
The InChIKey is JHKKTORZVFOJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-10-2-3-11(8-17)6-15(10)18-9-12-4-13(16)7-14(5-12)19(20)21/h2-7,18H,9H2,1H3.
What are the key properties of 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile?
3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile has a molecular weight of 346.18 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 103350743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).