3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile

C14H9BrClN3O2 — CID 107789479

IUPAC3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H9BrClN3O2/c15-12-5-9(7-17)1-3-13(12)18-8-10-6-11(16)2-4-14(10)19(20)21/h1-6,18H,8H2
InChIKeyYMRBYTJJKFDEAF-UHFFFAOYSA-N
MW366.60 g/mol
LogP4.49
Rot. Bonds4

About 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile

3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile (PubChem CID 107789479) has the molecular formula C14H9BrClN3O2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
PubChem CID107789479
Molecular FormulaC14H9BrClN3O2
Molecular Weight366.60 g/mol
Exact Mass364.96
IUPAC Name3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H9BrClN3O2/c15-12-5-9(7-17)1-3-13(12)18-8-10-6-11(16)2-4-14(10)19(20)21/h1-6,18H,8H2
InChIKeyYMRBYTJJKFDEAF-UHFFFAOYSA-N
XLogP4.49
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 54.49
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

4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
3-bromo-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 107789564
2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
CID 107804629
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile (CID 107789479) is 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile?
The InChIKey is YMRBYTJJKFDEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O2/c15-12-5-9(7-17)1-3-13(12)18-8-10-6-11(16)2-4-14(10)19(20)21/h1-6,18H,8H2.
What are the key properties of 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile?
3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile has a molecular weight of 366.60 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 107789479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).