(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide

C15H14N6O3 — CID 6140980

IUPAC(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide
SMILESCc1nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C15H14N6O3/c1-9-10(2)19-20(11(9)3)15(22)13(8-16)18-17-12-6-4-5-7-14(12)21(23)24/h4-7,17H,1-3H3/b18-13+
InChIKeyCCVQMQINCJUVSY-QGOAFFKASA-N
MW326.32 g/mol
LogP2.35
Rot. Bonds4

About (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide

(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide (PubChem CID 6140980) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide
PubChem CID6140980
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide
SMILESCc1nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c(C)c1C
InChIInChI=1S/C15H14N6O3/c1-9-10(2)19-20(11(9)3)15(22)13(8-16)18-17-12-6-4-5-7-14(12)21(23)24/h4-7,17H,1-3H3/b18-13+
InChIKeyCCVQMQINCJUVSY-QGOAFFKASA-N
XLogP2.35
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 4737671
(1E)-N-(4-methyl-2-nitroanilino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 134118632
methyl N-(2-nitrophenyl)propanehydrazonate
CID 27210078
N-(2-nitrophenyl)-3-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 122157420
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
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2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
2-[(E)-C-methyl-N-(2-nitroanilino)carbonimidoyl]benzene-1,3-diol;hydrate
CID 139083211
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
2-nitro-N-[(E)-1-phenylpropylideneamino]aniline
CID 6132206

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide?
The IUPAC name of (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide (CID 6140980) is (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide is Cc1nn(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])c(C)c1C.
What is the InChIKey of (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide?
The InChIKey is CCVQMQINCJUVSY-QGOAFFKASA-N. The full InChI is InChI=1S/C15H14N6O3/c1-9-10(2)19-20(11(9)3)15(22)13(8-16)18-17-12-6-4-5-7-14(12)21(23)24/h4-7,17H,1-3H3/b18-13+.
What are the key properties of (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide?
(1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide has a molecular weight of 326.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-nitroanilino)-2-oxo-2-(3,4,5-trimethylpyrazol-1-yl)ethanimidoyl cyanide is sourced from PubChem (CID 6140980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).