(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride

C14H19ClN4O5 — CID 157315208

IUPAC(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
SMILESCO.COC(=O)/C=C/c1cnc[nH]1.Cl.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C7H8N2O2.C6H6N2O2.CH4O.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;9-6(10)2-1-5-3-7-4-8-5;1-2;/h2-5H,1H3,(H,8,9);1-4H,(H,7,8)(H,9,10);2H,1H3;1H/b3-2+;2-1+;;
InChIKeyLYLCPGGNSCLXGC-QLWIYYAOSA-N
MW358.78 g/mol
LogP1.13
Rot. Bonds4

About (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride

(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride (PubChem CID 157315208) has the molecular formula C14H19ClN4O5 and a molecular weight of 358.78 g/mol. Its IUPAC name is (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
PubChem CID157315208
Molecular FormulaC14H19ClN4O5
Molecular Weight358.78 g/mol
Exact Mass358.10
IUPAC Name(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride
SMILESCO.COC(=O)/C=C/c1cnc[nH]1.Cl.O=C(O)/C=C/c1cnc[nH]1
InChIInChI=1S/C7H8N2O2.C6H6N2O2.CH4O.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;9-6(10)2-1-5-3-7-4-8-5;1-2;/h2-5H,1H3,(H,8,9);1-4H,(H,7,8)(H,9,10);2H,1H3;1H/b3-2+;2-1+;;
InChIKeyLYLCPGGNSCLXGC-QLWIYYAOSA-N
XLogP1.13
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
azane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl hydrogen sulfate
CID 174923666
3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
bis(3-(1H-imidazol-5-yl)prop-2-enoate);manganese(2+);hydrochloride
CID 67332546
3-(1H-imidazol-5-yl)prop-2-enoate
CID 5460648
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methyl (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;methyl (E)-3-(3-methylimidazol-4-yl)prop-2-enoate;N-methylthiohydroxylamine;propane;(sulfanylamino) (E)-3-(1-methylimidazol-4-yl)prop-2-enoate;(sulfanylamino) (E)-3-(3-methylimidazol-4-yl)prop-2-enoate
CID 160591477
(E)-N-ethyl-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25129634
bis(3-(1H-imidazol-4-yl)prop-2-enoic acid);bis((E)-3-(1H-imidazol-5-yl)prop-2-enoic acid);manganese;uranium;vanadium
CID 160955802
potassium 3-(1H-imidazol-5-yl)prop-2-enoate
CID 67892362
2-aminohexanedioic acid;3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 68753228

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride?
The IUPAC name of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride (CID 157315208) is (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride.
What is the SMILES notation for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride?
The canonical SMILES for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride is CO.COC(=O)/C=C/c1cnc[nH]1.Cl.O=C(O)/C=C/c1cnc[nH]1.
What is the InChIKey of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride?
The InChIKey is LYLCPGGNSCLXGC-QLWIYYAOSA-N. The full InChI is InChI=1S/C7H8N2O2.C6H6N2O2.CH4O.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;9-6(10)2-1-5-3-7-4-8-5;1-2;/h2-5H,1H3,(H,8,9);1-4H,(H,7,8)(H,9,10);2H,1H3;1H/b3-2+;2-1+;;.
What are the key properties of (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride?
(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride has a molecular weight of 358.78 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;methanol;methyl (E)-3-(1H-imidazol-5-yl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 157315208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).