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

C9H7BrN6O2 — CID 172931818

IUPAC(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C9H7BrN6O2/c10-6-2-1-5(16(17)18)3-7(6)14-15-8(4-11)9(12)13/h1-3,14H,(H3,12,13)/b15-8+
InChIKeyQWORSTCVUQOSQE-OVCLIPMQSA-N
MW311.10 g/mol
LogP1.58
Rot. Bonds4

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

(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172931818) has the molecular formula C9H7BrN6O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172931818
Molecular FormulaC9H7BrN6O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C9H7BrN6O2/c10-6-2-1-5(16(17)18)3-7(6)14-15-8(4-11)9(12)13/h1-3,14H,(H3,12,13)/b15-8+
InChIKeyQWORSTCVUQOSQE-OVCLIPMQSA-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-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980313
(1Z)-2-amino-N-(4-bromo-2-methyl-3-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172977983
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
(1Z)-2-amino-N-[2-(bromomethyl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172980432
(1Z)-2-amino-N-(2-fluoro-6-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978164
(1Z)-2-amino-N-(3-fluoro-2-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978534
(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
CID 172976749
(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172976376
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide (CID 172931818) is (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is QWORSTCVUQOSQE-OVCLIPMQSA-N. The full InChI is InChI=1S/C9H7BrN6O2/c10-6-2-1-5(16(17)18)3-7(6)14-15-8(4-11)9(12)13/h1-3,14H,(H3,12,13)/b15-8+.
What are the key properties of (1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-bromo-5-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-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172931818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).