(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide

C13H14N6O — CID 172977887

IUPAC(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C13H14N6O/c1-13(2)8-5-7(3-4-9(8)17-12(13)20)18-19-10(6-14)11(15)16/h3-5,18H,1-2H3,(H3,15,16)(H,17,20)/b19-10+
InChIKeyPZAPMPVQNGJQLH-VXLYETTFSA-N
MW270.30 g/mol
LogP1.14
Rot. Bonds3

About (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172977887) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172977887
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C13H14N6O/c1-13(2)8-5-7(3-4-9(8)17-12(13)20)18-19-10(6-14)11(15)16/h3-5,18H,1-2H3,(H3,15,16)(H,17,20)/b19-10+
InChIKeyPZAPMPVQNGJQLH-VXLYETTFSA-N
XLogP1.14
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-2-imino-N-[(2-methyl-4-oxo-1H-quinolin-6-yl)amino]ethanimidoyl cyanide
CID 172979925
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
(1Z)-2-amino-N-[(4-chloro-1-oxo-2H-isoquinolin-7-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979437
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide (CID 172977887) is (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is PZAPMPVQNGJQLH-VXLYETTFSA-N. The full InChI is InChI=1S/C13H14N6O/c1-13(2)8-5-7(3-4-9(8)17-12(13)20)18-19-10(6-14)11(15)16/h3-5,18H,1-2H3,(H3,15,16)(H,17,20)/b19-10+.
What are the key properties of (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 270.30 g/mol, XLogP of 1.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).