(1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide

C13H15BrN4O — CID 87316598

IUPAC(1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide
SMILESCCCCNC(=O)/C(C#N)=N/Nc1ccccc1Br
InChIInChI=1S/C13H15BrN4O/c1-2-3-8-16-13(19)12(9-15)18-17-11-7-5-4-6-10(11)14/h4-7,17H,2-3,8H2,1H3,(H,16,19)/b18-12+
InChIKeyXYMFSNIAOXHTAM-LDADJPATSA-N
MW323.19 g/mol
LogP2.66
Rot. Bonds6

About (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide

(1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide (PubChem CID 87316598) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide
PubChem CID87316598
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name(1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide
SMILESCCCCNC(=O)/C(C#N)=N/Nc1ccccc1Br
InChIInChI=1S/C13H15BrN4O/c1-2-3-8-16-13(19)12(9-15)18-17-11-7-5-4-6-10(11)14/h4-7,17H,2-3,8H2,1H3,(H,16,19)/b18-12+
InChIKeyXYMFSNIAOXHTAM-LDADJPATSA-N
XLogP2.66
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88854154
CID 88854154
(1Z)-2-amino-N-(2-bromoanilino)-2-oxoethanimidoyl cyanide
CID 122231732
(1E)-N-(3-fluoro-2-iodoanilino)-2-oxo-2-(propylamino)ethanimidoyl cyanide
CID 59791554
2-[(2-bromophenyl)hydrazinylidene]propanedinitrile
CID 779795
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
N-butyl-N'-(2-hydroxyphenyl)oxamide
CID 108505091
N'-(2-cyanophenyl)-N-pentyloxamide
CID 7541464
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
4-[[2-(2-bromoanilino)acetyl]amino]-N-butylbenzamide
CID 54816290
N-[2-(2-bromoanilino)-2-oxoethyl]pentanamide
CID 18112658
N'-(2-bromophenyl)-N-(3-ethoxypropyl)oxamide
CID 4614833

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide (CID 87316598) is (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide is CCCCNC(=O)/C(C#N)=N/Nc1ccccc1Br.
What is the InChIKey of (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
The InChIKey is XYMFSNIAOXHTAM-LDADJPATSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-2-3-8-16-13(19)12(9-15)18-17-11-7-5-4-6-10(11)14/h4-7,17H,2-3,8H2,1H3,(H,16,19)/b18-12+.
What are the key properties of (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide?
(1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide has a molecular weight of 323.19 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-bromoanilino)-2-(butylamino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 87316598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).