(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide

C9H7BrN6O2 — CID 172931772

IUPAC(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN6O2/c10-5-1-2-8(16(17)18)6(3-5)14-15-7(4-11)9(12)13/h1-3,14H,(H3,12,13)/b15-7+
InChIKeyFXJNWPZGQWKGSH-VIZOYTHASA-N
MW311.10 g/mol
LogP1.58
Rot. Bonds4

About (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172931772) has the molecular formula C9H7BrN6O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172931772
Molecular FormulaC9H7BrN6O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN6O2/c10-5-1-2-8(16(17)18)6(3-5)14-15-7(4-11)9(12)13/h1-3,14H,(H3,12,13)/b15-7+
InChIKeyFXJNWPZGQWKGSH-VIZOYTHASA-N
XLogP1.58
TPSA141.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 51.58
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-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide
CID 172979812
(1Z)-2-amino-N-(3-fluoro-2-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978534
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-[2-(bromomethyl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172980432
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
CID 172976749
(1Z)-2-amino-N-(4-bromo-2-methyl-3-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172977983
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide (CID 172931772) is (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is FXJNWPZGQWKGSH-VIZOYTHASA-N. The full InChI is InChI=1S/C9H7BrN6O2/c10-5-1-2-8(16(17)18)6(3-5)14-15-7(4-11)9(12)13/h1-3,14H,(H3,12,13)/b15-7+.
What are the key properties of (1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 311.10 g/mol, XLogP of 1.58, 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-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172931772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).