N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide

C10H9BrN4O — CID 86613099

IUPACN-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide
SMILESCNC(=O)C(C#N)=NNc1ccccc1Br
InChIInChI=1S/C10H9BrN4O/c1-13-10(16)9(6-12)15-14-8-5-3-2-4-7(8)11/h2-5,14H,1H3,(H,13,16)
InChIKeyIRYVBCMHNSDYHP-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.49
Rot. Bonds3

About N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide

N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide (PubChem CID 86613099) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide
PubChem CID86613099
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC NameN-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide
SMILESCNC(=O)C(C#N)=NNc1ccccc1Br
InChIInChI=1S/C10H9BrN4O/c1-13-10(16)9(6-12)15-14-8-5-3-2-4-7(8)11/h2-5,14H,1H3,(H,13,16)
InChIKeyIRYVBCMHNSDYHP-UHFFFAOYSA-N
XLogP1.49
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide (CID 86613099) is N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide is CNC(=O)C(C#N)=NNc1ccccc1Br.
What is the InChIKey of N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide?
The InChIKey is IRYVBCMHNSDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O/c1-13-10(16)9(6-12)15-14-8-5-3-2-4-7(8)11/h2-5,14H,1H3,(H,13,16).
What are the key properties of N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide?
N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide has a molecular weight of 281.11 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoanilino)-2-(methylamino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 86613099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).