methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate

C11H9IN6O4 — CID 172977678

IUPACmethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(I)cc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C11H9IN6O4/c1-22-11(19)6-2-5(18(20)21)3-7(12)9(6)17-16-8(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)/b16-8+
InChIKeyLQYBTTUGFMEROX-LZYBPNLTSA-N
MW416.14 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate

methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate (PubChem CID 172977678) has the molecular formula C11H9IN6O4 and a molecular weight of 416.14 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
PubChem CID172977678
Molecular FormulaC11H9IN6O4
Molecular Weight416.14 g/mol
Exact Mass415.97
IUPAC Namemethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(I)cc([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C11H9IN6O4/c1-22-11(19)6-2-5(18(20)21)3-7(12)9(6)17-16-8(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)/b16-8+
InChIKeyLQYBTTUGFMEROX-LZYBPNLTSA-N
XLogP1.21
TPSA167.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 51.21
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-(dicyanomethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 169339348
(1Z)-2-amino-N-(2-fluoro-6-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978164
(1Z)-2-amino-2-imino-N-(2-iodo-6-nitroanilino)ethanimidoyl cyanide
CID 172978847
(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980313
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
ethyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,5-difluorobenzoate
CID 172976485
(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172976376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
The IUPAC name of methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate (CID 172977678) is methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
The canonical SMILES for methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate is [H]/N=C(N)/C(C#N)=N/Nc1c(I)cc([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
The InChIKey is LQYBTTUGFMEROX-LZYBPNLTSA-N. The full InChI is InChI=1S/C11H9IN6O4/c1-22-11(19)6-2-5(18(20)21)3-7(12)9(6)17-16-8(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)/b16-8+.
What are the key properties of methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate?
methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate has a molecular weight of 416.14 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate is sourced from PubChem (CID 172977678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).