sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate

C14H14NNaO6 — CID 23715008

IUPACsodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate
SMILESC=C(C)C(=O)Nc1ccc(C(=O)O)c(O)c1.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C11H11NO4.C3H4O2.Na/c1-6(2)10(14)12-7-3-4-8(11(15)16)9(13)5-7;1-2-3(4)5;/h3-5,13H,1H2,2H3,(H,12,14)(H,15,16);2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyZJTOQLPFBCGHQD-UHFFFAOYSA-M
MW315.26 g/mol
LogP-2.47
Rot. Bonds4

About sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate

sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate (PubChem CID 23715008) has the molecular formula C14H14NNaO6 and a molecular weight of 315.26 g/mol. Its IUPAC name is sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate.

Molecular Properties

Compound Namesodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate
PubChem CID23715008
Molecular FormulaC14H14NNaO6
Molecular Weight315.26 g/mol
Exact Mass315.07
IUPAC Namesodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate
SMILESC=C(C)C(=O)Nc1ccc(C(=O)O)c(O)c1.C=CC(=O)[O-].[Na+]
InChIInChI=1S/C11H11NO4.C3H4O2.Na/c1-6(2)10(14)12-7-3-4-8(11(15)16)9(13)5-7;1-2-3(4)5;/h3-5,13H,1H2,2H3,(H,12,14)(H,15,16);2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyZJTOQLPFBCGHQD-UHFFFAOYSA-M
XLogP-2.47
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 5-2.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzoyl-3-hydroxyphenyl)-2-methylprop-2-enamide
CID 139798342
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 20793404
2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid
CID 70117869
4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid
CID 69104681
4-[[3-[(4-carboxy-3-hydroxyphenyl)carbamoyl]-2,5-dihydroxybenzoyl]amino]-2-hydroxybenzoic acid
CID 156760534
2-hydroxy-4-[[2-(2-methylprop-2-enoylamino)phenyl]diazenyl]benzoic acid
CID 22035165
4-(2-acetamidoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 61203198
2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469316
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
calcium 4-benzamido-2-hydroxybenzoic acid
CID 54607902
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
4-benzamidosalicylic acid, calcium salt
CID 126959845

Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate?
The IUPAC name of sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate (CID 23715008) is sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate.
What is the SMILES notation for sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate?
The canonical SMILES for sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate is C=C(C)C(=O)Nc1ccc(C(=O)O)c(O)c1.C=CC(=O)[O-].[Na+].
What is the InChIKey of sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate?
The InChIKey is ZJTOQLPFBCGHQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO4.C3H4O2.Na/c1-6(2)10(14)12-7-3-4-8(11(15)16)9(13)5-7;1-2-3(4)5;/h3-5,13H,1H2,2H3,(H,12,14)(H,15,16);2H,1H2,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate?
sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate has a molecular weight of 315.26 g/mol, XLogP of -2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxy-4-(2-methylprop-2-enoylamino)benzoic acid;prop-2-enoate is sourced from PubChem (CID 23715008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).