4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid

C16H12N2O4 — CID 72610371

IUPAC4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid
SMILES[C-]#[N+]c1ccc(Cn2cccc2C(O)=CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H12N2O4/c1-17-12-6-4-11(5-7-12)10-18-8-2-3-13(18)14(19)9-15(20)16(21)22/h2-9,19H,10H2,(H,21,22)
InChIKeyNDNHFNJKFOKTDW-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.64
Rot. Bonds5

About 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid

4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid (PubChem CID 72610371) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid
PubChem CID72610371
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid
SMILES[C-]#[N+]c1ccc(Cn2cccc2C(O)=CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H12N2O4/c1-17-12-6-4-11(5-7-12)10-18-8-2-3-13(18)14(19)9-15(20)16(21)22/h2-9,19H,10H2,(H,21,22)
InChIKeyNDNHFNJKFOKTDW-UHFFFAOYSA-N
XLogP2.64
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid?
The IUPAC name of 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid (CID 72610371) is 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid?
The canonical SMILES for 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid is [C-]#[N+]c1ccc(Cn2cccc2C(O)=CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid?
The InChIKey is NDNHFNJKFOKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-17-12-6-4-11(5-7-12)10-18-8-2-3-13(18)14(19)9-15(20)16(21)22/h2-9,19H,10H2,(H,21,22).
What are the key properties of 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid?
4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 72610371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).