(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide

C16H13BrN6O3 — CID 172976749

IUPAC(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OCc2ccccc2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN6O3/c17-11-6-14(23(24)25)12(21-22-13(8-18)16(19)20)7-15(11)26-9-10-4-2-1-3-5-10/h1-7,21H,9H2,(H3,19,20)/b22-13+
InChIKeyUDPPJRRXNOMKJD-LPYMAVHISA-N
MW417.22 g/mol
LogP3.16
Rot. Bonds7

About (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976749) has the molecular formula C16H13BrN6O3 and a molecular weight of 417.22 g/mol. Its IUPAC name is (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976749
Molecular FormulaC16H13BrN6O3
Molecular Weight417.22 g/mol
Exact Mass416.02
IUPAC Name(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OCc2ccccc2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrN6O3/c17-11-6-14(23(24)25)12(21-22-13(8-18)16(19)20)7-15(11)26-9-10-4-2-1-3-5-10/h1-7,21H,9H2,(H3,19,20)/b22-13+
InChIKeyUDPPJRRXNOMKJD-LPYMAVHISA-N
XLogP3.16
TPSA150.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250
(1Z)-2-amino-N-[2-(bromomethyl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172980432
(1Z)-2-amino-N-(4-bromo-2-methyl-3-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172977983
(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide
CID 172979812
(1Z)-2-amino-2-imino-N-(2-iodo-6-nitroanilino)ethanimidoyl cyanide
CID 172978847
(1Z)-2-amino-N-(3-fluoro-2-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978534
(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172976376
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
CID 169366129
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide (CID 172976749) is (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(OCc2ccccc2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is UDPPJRRXNOMKJD-LPYMAVHISA-N. The full InChI is InChI=1S/C16H13BrN6O3/c17-11-6-14(23(24)25)12(21-22-13(8-18)16(19)20)7-15(11)26-9-10-4-2-1-3-5-10/h1-7,21H,9H2,(H3,19,20)/b22-13+.
What are the key properties of (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 417.22 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).