(2-bromo-6-cyanoanilino)methylidene-dimethylazanium

C10H11BrN3+ — CID 163954813

IUPAC(2-bromo-6-cyanoanilino)methylidene-dimethylazanium
SMILESC[N+](C)=CNc1c(Br)cccc1C#N
InChIInChI=1S/C10H10BrN3/c1-14(2)7-13-10-8(6-12)4-3-5-9(10)11/h3-5,7H,1-2H3/p+1
InChIKeySCJUSWNFODUNPY-UHFFFAOYSA-O
MW253.12 g/mol
LogP2.03
Rot. Bonds2

About (2-bromo-6-cyanoanilino)methylidene-dimethylazanium

(2-bromo-6-cyanoanilino)methylidene-dimethylazanium (PubChem CID 163954813) has the molecular formula C10H11BrN3+ and a molecular weight of 253.12 g/mol. Its IUPAC name is (2-bromo-6-cyanoanilino)methylidene-dimethylazanium.

Molecular Properties

Compound Name(2-bromo-6-cyanoanilino)methylidene-dimethylazanium
PubChem CID163954813
Molecular FormulaC10H11BrN3+
Molecular Weight253.12 g/mol
Exact Mass252.01
IUPAC Name(2-bromo-6-cyanoanilino)methylidene-dimethylazanium
SMILESC[N+](C)=CNc1c(Br)cccc1C#N
InChIInChI=1S/C10H10BrN3/c1-14(2)7-13-10-8(6-12)4-3-5-9(10)11/h3-5,7H,1-2H3/p+1
InChIKeySCJUSWNFODUNPY-UHFFFAOYSA-O
XLogP2.03
TPSA38.83 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-cyanoanilino)methylidene-dimethylazanium?
The IUPAC name of (2-bromo-6-cyanoanilino)methylidene-dimethylazanium (CID 163954813) is (2-bromo-6-cyanoanilino)methylidene-dimethylazanium.
What is the SMILES notation for (2-bromo-6-cyanoanilino)methylidene-dimethylazanium?
The canonical SMILES for (2-bromo-6-cyanoanilino)methylidene-dimethylazanium is C[N+](C)=CNc1c(Br)cccc1C#N.
What is the InChIKey of (2-bromo-6-cyanoanilino)methylidene-dimethylazanium?
The InChIKey is SCJUSWNFODUNPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10BrN3/c1-14(2)7-13-10-8(6-12)4-3-5-9(10)11/h3-5,7H,1-2H3/p+1.
What are the key properties of (2-bromo-6-cyanoanilino)methylidene-dimethylazanium?
(2-bromo-6-cyanoanilino)methylidene-dimethylazanium has a molecular weight of 253.12 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-cyanoanilino)methylidene-dimethylazanium is sourced from PubChem (CID 163954813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).