ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate

C12H12N4O7 — CID 10925368

IUPACethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O7/c1-2-23-12(18)6-5-11(17)14-13-9-4-3-8(15(19)20)7-10(9)16(21)22/h3-7,13H,2H2,1H3,(H,14,17)/b6-5+
InChIKeyAFPNNCMBSMDTFY-AATRIKPKSA-N
MW324.25 g/mol
LogP1.07
Rot. Bonds7

About ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate

ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate (PubChem CID 10925368) has the molecular formula C12H12N4O7 and a molecular weight of 324.25 g/mol. Its IUPAC name is ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
PubChem CID10925368
Molecular FormulaC12H12N4O7
Molecular Weight324.25 g/mol
Exact Mass324.07
IUPAC Nameethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O7/c1-2-23-12(18)6-5-11(17)14-13-9-4-3-8(15(19)20)7-10(9)16(21)22/h3-7,13H,2H2,1H3,(H,14,17)/b6-5+
InChIKeyAFPNNCMBSMDTFY-AATRIKPKSA-N
XLogP1.07
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 6-[(2,4-dinitrophenyl)hydrazinylidene]nona-2,4,7-trienoate
CID 71447156
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 4-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510338
ethyl (2E)-2-amino-2-[(2,4-dinitrophenyl)hydrazinylidene]acetate
CID 10685397
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
ethyl 4-[(4-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3501991
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
ethyl 2-[(2,4-dinitroanilino)diazenyl]acetate
CID 134985198
ethyl (2R,3Z)-2-chloro-3-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 129382287
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate (CID 10925368) is ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate?
The InChIKey is AFPNNCMBSMDTFY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N4O7/c1-2-23-12(18)6-5-11(17)14-13-9-4-3-8(15(19)20)7-10(9)16(21)22/h3-7,13H,2H2,1H3,(H,14,17)/b6-5+.
What are the key properties of ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate?
ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate has a molecular weight of 324.25 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(2,4-dinitrophenyl)hydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 10925368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).