(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide

C13H15BrN6O2 — CID 172976376

IUPAC(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN6O2/c1-13(2,3)7-4-8(14)11(10(5-7)20(21)22)19-18-9(6-15)12(16)17/h4-5,19H,1-3H3,(H3,16,17)/b18-9+
InChIKeyHPIJDOKRRQYOMJ-GIJQJNRQSA-N
MW367.21 g/mol
LogP2.88
Rot. Bonds4

About (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976376) has the molecular formula C13H15BrN6O2 and a molecular weight of 367.21 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976376
Molecular FormulaC13H15BrN6O2
Molecular Weight367.21 g/mol
Exact Mass366.04
IUPAC Name(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN6O2/c1-13(2,3)7-4-8(14)11(10(5-7)20(21)22)19-18-9(6-15)12(16)17/h4-5,19H,1-3H3,(H3,16,17)/b18-9+
InChIKeyHPIJDOKRRQYOMJ-GIJQJNRQSA-N
XLogP2.88
TPSA141.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
(1Z)-2-amino-2-imino-N-(2-iodo-6-nitroanilino)ethanimidoyl cyanide
CID 172978847
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
CID 168541791
(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
(1Z)-2-amino-N-(2-fluoro-6-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978164
(1Z)-2-amino-N-(4-bromo-2-methyl-3-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172977983
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
(1Z)-2-amino-N-[2,4-dibromo-6-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931638
(1Z)-2-amino-N-(3-fluoro-2-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978534

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide (CID 172976376) is (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is HPIJDOKRRQYOMJ-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H15BrN6O2/c1-13(2,3)7-4-8(14)11(10(5-7)20(21)22)19-18-9(6-15)12(16)17/h4-5,19H,1-3H3,(H3,16,17)/b18-9+.
What are the key properties of (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 367.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).