sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate

C11H13N2NaO3 — CID 174970196

IUPACsodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1ccc(N)cc1.[H-].[Na+]
InChIInChI=1S/C11H12N2O3.Na.H/c1-16-11(15)7-6-10(14)13-9-4-2-8(12)3-5-9;;/h2-7H,12H2,1H3,(H,13,14);;/q;+1;-1
InChIKeyQQGNUZZBUKJJOX-UHFFFAOYSA-N
MW244.23 g/mol
LogP-1.95
Rot. Bonds3

About sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate

sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate (PubChem CID 174970196) has the molecular formula C11H13N2NaO3 and a molecular weight of 244.23 g/mol. Its IUPAC name is sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
PubChem CID174970196
Molecular FormulaC11H13N2NaO3
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Namesodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1ccc(N)cc1.[H-].[Na+]
InChIInChI=1S/C11H12N2O3.Na.H/c1-16-11(15)7-6-10(14)13-9-4-2-8(12)3-5-9;;/h2-7H,12H2,1H3,(H,13,14);;/q;+1;-1
InChIKeyQQGNUZZBUKJJOX-UHFFFAOYSA-N
XLogP-1.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407
(Z)-4-[4-[(4-aminophenyl)methyl]anilino]-4-oxobut-2-enoic acid
CID 18877701
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
CID 715634
(Z)-4-[(3-amino-2-methoxypropyl)amino]-N-(4-aminophenyl)-4-(oxiran-2-ylidene)but-2-enamide
CID 144517855
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
(E)-N,N'-bis(4-hydroxyphenyl)but-2-enediamide
CID 5356642
(E)-3-(5-amino-2-hydroxyphenyl)-N-(4-aminophenyl)prop-2-enamide
CID 12067437
(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate
CID 2763954
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate?
The IUPAC name of sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate (CID 174970196) is sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate.
What is the SMILES notation for sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate?
The canonical SMILES for sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate is COC(=O)C=CC(=O)Nc1ccc(N)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate?
The InChIKey is QQGNUZZBUKJJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.Na.H/c1-16-11(15)7-6-10(14)13-9-4-2-8(12)3-5-9;;/h2-7H,12H2,1H3,(H,13,14);;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate?
sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate has a molecular weight of 244.23 g/mol, XLogP of -1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 4-(4-aminoanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 174970196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).