methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate

C19H14N6O4 — CID 172976151

IUPACmethyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(=O)N(c1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C19H14N6O4/c1-29-19(28)10-2-5-12(6-3-10)25-17(26)13-7-4-11(8-14(13)18(25)27)23-24-15(9-20)16(21)22/h2-8,23H,1H3,(H3,21,22)/b24-15+
InChIKeyIHHMGLIOXMICPI-BUVRLJJBSA-N
MW390.36 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate

methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 172976151) has the molecular formula C19H14N6O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID172976151
Molecular FormulaC19H14N6O4
Molecular Weight390.36 g/mol
Exact Mass390.11
IUPAC Namemethyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(=O)N(c1ccc(C(=O)OC)cc1)C2=O
InChIInChI=1S/C19H14N6O4/c1-29-19(28)10-2-5-12(6-3-10)25-17(26)13-7-4-11(8-14(13)18(25)27)23-24-15(9-20)16(21)22/h2-8,23H,1H3,(H3,21,22)/b24-15+
InChIKeyIHHMGLIOXMICPI-BUVRLJJBSA-N
XLogP1.50
TPSA161.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
CID 172976444
propan-2-yl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172931870
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 172976151) is methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate is [H]/N=C(N)/C(C#N)=N/Nc1ccc2c(c1)C(=O)N(c1ccc(C(=O)OC)cc1)C2=O.
What is the InChIKey of methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is IHHMGLIOXMICPI-BUVRLJJBSA-N. The full InChI is InChI=1S/C19H14N6O4/c1-29-19(28)10-2-5-12(6-3-10)25-17(26)13-7-4-11(8-14(13)18(25)27)23-24-15(9-20)16(21)22/h2-8,23H,1H3,(H3,21,22)/b24-15+.
What are the key properties of methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 390.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 172976151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).