ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid

C15H17NO4 — CID 91089518

IUPACethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid
SMILESC/C=C/c1ccc(C(=O)O)cc1.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C10H10O2.C5H7NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-8-5(7)4-6-2/h2-7H,1H3,(H,11,12);3-4H2,1H3/b3-2+;
InChIKeyRFCORJYYQNUZAP-SQQVDAMQSA-N
MW275.30 g/mol
LogP2.89
Rot. Bonds4

About ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid

ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid (PubChem CID 91089518) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid.

Molecular Properties

Compound Nameethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid
PubChem CID91089518
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid
SMILESC/C=C/c1ccc(C(=O)O)cc1.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C10H10O2.C5H7NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-8-5(7)4-6-2/h2-7H,1H3,(H,11,12);3-4H2,1H3/b3-2+;
InChIKeyRFCORJYYQNUZAP-SQQVDAMQSA-N
XLogP2.89
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
CID 102330010
potassium;ethyl 2-isocyanoacetate;methyl 2-isocyanoacetate
CID 159260548
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084
4-aminobenzoic acid;ethyl carbamate
CID 174892580
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid
CID 100897631
4-prop-1-enylbenzenecarboperoxoic acid
CID 171324450
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid?
The IUPAC name of ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid (CID 91089518) is ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid.
What is the SMILES notation for ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid?
The canonical SMILES for ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid is C/C=C/c1ccc(C(=O)O)cc1.[C-]#[N+]CC(=O)OCC.
What is the InChIKey of ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid?
The InChIKey is RFCORJYYQNUZAP-SQQVDAMQSA-N. The full InChI is InChI=1S/C10H10O2.C5H7NO2/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-3-8-5(7)4-6-2/h2-7H,1H3,(H,11,12);3-4H2,1H3/b3-2+;.
What are the key properties of ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid?
ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanoacetate;4-[(E)-prop-1-enyl]benzoic acid is sourced from PubChem (CID 91089518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).