(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide

C14H15N5O3 — CID 134118632

IUPAC(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)C(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3/c1-10-4-5-11(13(8-10)19(21)22)16-17-12(9-15)14(20)18-6-2-3-7-18/h4-5,8,16H,2-3,6-7H2,1H3/b17-12+
InChIKeyZQBUTRNFZAQERB-SFQUDFHCSA-N
MW301.31 g/mol
LogP1.82
Rot. Bonds4

About (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide

(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide (PubChem CID 134118632) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
PubChem CID134118632
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
SMILESCc1ccc(N/N=C(\C#N)C(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3/c1-10-4-5-11(13(8-10)19(21)22)16-17-12(9-15)14(20)18-6-2-3-7-18/h4-5,8,16H,2-3,6-7H2,1H3/b17-12+
InChIKeyZQBUTRNFZAQERB-SFQUDFHCSA-N
XLogP1.82
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-2-[(4-methyl-2-nitrophenyl)hydrazinylidene]acetate
CID 53395501
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
(1E)-N-(4-chloroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 177461949
(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide
CID 6140980
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
(1E)-2-oxo-2-pyrrolidin-1-yl-N-(4-sulfamoylanilino)ethanimidoyl cyanide
CID 134103700
methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
1-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The IUPAC name of (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide (CID 134118632) is (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is Cc1ccc(N/N=C(\C#N)C(=O)N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
The InChIKey is ZQBUTRNFZAQERB-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-10-4-5-11(13(8-10)19(21)22)16-17-12(9-15)14(20)18-6-2-3-7-18/h4-5,8,16H,2-3,6-7H2,1H3/b17-12+.
What are the key properties of (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide?
(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide has a molecular weight of 301.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide is sourced from PubChem (CID 134118632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).