(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide

C13H13N5O3 — CID 172978881

IUPAC(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(C)=O)OCCO2
InChIInChI=1S/C13H13N5O3/c1-7(19)8-4-11-12(21-3-2-20-11)5-9(8)17-18-10(6-14)13(15)16/h4-5,17H,2-3H2,1H3,(H3,15,16)/b18-10+
InChIKeyDRJYTJSTQJHRMA-VCHYOVAHSA-N
MW287.28 g/mol
LogP0.89
Rot. Bonds4

About (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide

(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172978881) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172978881
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(C)=O)OCCO2
InChIInChI=1S/C13H13N5O3/c1-7(19)8-4-11-12(21-3-2-20-11)5-9(8)17-18-10(6-14)13(15)16/h4-5,17H,2-3H2,1H3,(H3,15,16)/b18-10+
InChIKeyDRJYTJSTQJHRMA-VCHYOVAHSA-N
XLogP0.89
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-amino-2-iminoethanimidoyl cyanide
CID 172980056
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978007
(1Z)-2-amino-N-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977475
(1Z)-2-amino-2-imino-N-[[6-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxin-7-yl]amino]ethanimidoyl cyanide
CID 172977852
(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
CID 172977279
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-morpholin-4-ylbenzoic acid
CID 172979782
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
CID 172978314
(1Z)-2-amino-N-[2-(3,5-dimethylpyrazol-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977053
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide (CID 172978881) is (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc2c(cc1C(C)=O)OCCO2.
What is the InChIKey of (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is DRJYTJSTQJHRMA-VCHYOVAHSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-7(19)8-4-11-12(21-3-2-20-11)5-9(8)17-18-10(6-14)13(15)16/h4-5,17H,2-3H2,1H3,(H3,15,16)/b18-10+.
What are the key properties of (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 287.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).