4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile

C14H10BrN3O2 — CID 65341813

IUPAC4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O2/c1-17(12-5-2-10(9-16)3-6-12)14-8-11(15)4-7-13(14)18(19)20/h2-8H,1H3
InChIKeyIPALLALSFRAZQS-UHFFFAOYSA-N
MW332.16 g/mol
LogP4.00
Rot. Bonds3

About 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile

4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile (PubChem CID 65341813) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile.

Molecular Properties

Compound Name4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
PubChem CID65341813
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O2/c1-17(12-5-2-10(9-16)3-6-12)14-8-11(15)4-7-13(14)18(19)20/h2-8H,1H3
InChIKeyIPALLALSFRAZQS-UHFFFAOYSA-N
XLogP4.00
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970404
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
CID 133478185
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile?
The IUPAC name of 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile (CID 65341813) is 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile.
What is the SMILES notation for 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile?
The canonical SMILES for 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile is CN(c1ccc(C#N)cc1)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile?
The InChIKey is IPALLALSFRAZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-17(12-5-2-10(9-16)3-6-12)14-8-11(15)4-7-13(14)18(19)20/h2-8H,1H3.
What are the key properties of 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile?
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile has a molecular weight of 332.16 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile is sourced from PubChem (CID 65341813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).