(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide

C12H13N9 — CID 172976265

IUPAC(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2nnn(CC)n2)c1
InChIInChI=1S/C12H13N9/c1-2-21-19-12(18-20-21)8-4-3-5-9(6-8)16-17-10(7-13)11(14)15/h3-6,16H,2H2,1H3,(H3,14,15)/b17-10+
InChIKeyZGHNOVSODIWZMX-LICLKQGHSA-N
MW283.30 g/mol
LogP0.59
Rot. Bonds5

About (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976265) has the molecular formula C12H13N9 and a molecular weight of 283.30 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976265
Molecular FormulaC12H13N9
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2nnn(CC)n2)c1
InChIInChI=1S/C12H13N9/c1-2-21-19-12(18-20-21)8-4-3-5-9(6-8)16-17-10(7-13)11(14)15/h3-6,16H,2H2,1H3,(H3,14,15)/b17-10+
InChIKeyZGHNOVSODIWZMX-LICLKQGHSA-N
XLogP0.59
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172976265) is (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2nnn(CC)n2)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is ZGHNOVSODIWZMX-LICLKQGHSA-N. The full InChI is InChI=1S/C12H13N9/c1-2-21-19-12(18-20-21)8-4-3-5-9(6-8)16-17-10(7-13)11(14)15/h3-6,16H,2H2,1H3,(H3,14,15)/b17-10+.
What are the key properties of (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 283.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).