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

C12H11BrN4O — CID 86613100

IUPACN-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide
SMILESN#CC(=NNc1ccccc1Br)C(=O)NC1CC1
InChIInChI=1S/C12H11BrN4O/c13-9-3-1-2-4-10(9)16-17-11(7-14)12(18)15-8-5-6-8/h1-4,8,16H,5-6H2,(H,15,18)
InChIKeyBMGUTMSLPDITCE-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.02
Rot. Bonds4

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

N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide (PubChem CID 86613100) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound NameN-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide
PubChem CID86613100
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC NameN-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide
SMILESN#CC(=NNc1ccccc1Br)C(=O)NC1CC1
InChIInChI=1S/C12H11BrN4O/c13-9-3-1-2-4-10(9)16-17-11(7-14)12(18)15-8-5-6-8/h1-4,8,16H,5-6H2,(H,15,18)
InChIKeyBMGUTMSLPDITCE-UHFFFAOYSA-N
XLogP2.02
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.02
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-(cyclopropylamino)-2-oxoethanimidoyl cyanide?
The IUPAC name of N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide (CID 86613100) is N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide is N#CC(=NNc1ccccc1Br)C(=O)NC1CC1.
What is the InChIKey of N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide?
The InChIKey is BMGUTMSLPDITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-9-3-1-2-4-10(9)16-17-11(7-14)12(18)15-8-5-6-8/h1-4,8,16H,5-6H2,(H,15,18).
What are the key properties of N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide?
N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide has a molecular weight of 307.15 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 86613100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).