sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride

C10H9ClNNaO3 — CID 173448641

IUPACsodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
SMILESO=C(O)C=CC(=O)Nc1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C10H8ClNO3.Na.H/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15;;/h1-6H,(H,12,13)(H,14,15);;/q;+1;-1
InChIKeyIAWVHGPCIPSUKM-UHFFFAOYSA-N
MW249.63 g/mol
LogP-0.96
Rot. Bonds3

About sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride

sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride (PubChem CID 173448641) has the molecular formula C10H9ClNNaO3 and a molecular weight of 249.63 g/mol. Its IUPAC name is sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride.

Molecular Properties

Compound Namesodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
PubChem CID173448641
Molecular FormulaC10H9ClNNaO3
Molecular Weight249.63 g/mol
Exact Mass249.02
IUPAC Namesodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
SMILESO=C(O)C=CC(=O)Nc1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C10H8ClNO3.Na.H/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15;;/h1-6H,(H,12,13)(H,14,15);;/q;+1;-1
InChIKeyIAWVHGPCIPSUKM-UHFFFAOYSA-N
XLogP-0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
(Z)-4-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-4-oxobut-2-enoic acid
CID 10948254
(Z)-4-[4-[[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenyl]diselanyl]anilino]-4-oxobut-2-enoic acid
CID 118736424
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
(Z)-4-oxo-4-(4-sulfanylanilino)but-2-enoic acid
CID 70007709
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(Z)-4-[4-(2,4-dichlorophenoxy)anilino]-4-oxobut-2-enoic acid
CID 25251032
4-[4-(hydroxymethyl)anilino]-4-oxobut-2-enoic acid
CID 126969715
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663

Frequently Asked Questions

What is the IUPAC name of sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride?
The IUPAC name of sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride (CID 173448641) is sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride.
What is the SMILES notation for sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride?
The canonical SMILES for sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride is O=C(O)C=CC(=O)Nc1ccc(Cl)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride?
The InChIKey is IAWVHGPCIPSUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3.Na.H/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15;;/h1-6H,(H,12,13)(H,14,15);;/q;+1;-1.
What are the key properties of sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride?
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride has a molecular weight of 249.63 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride is sourced from PubChem (CID 173448641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).