N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide

C18H17N3O3 — CID 70285245

IUPACN-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=C(O)c1noc2c1Cc1ccccc1-2
InChIInChI=1S/C18H17N3O3/c1-2-3-8-20-18(23)14(10-19)16(22)15-13-9-11-6-4-5-7-12(11)17(13)24-21-15/h4-7,22H,2-3,8-9H2,1H3,(H,20,23)
InChIKeyAARSOWKEVGABCO-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.95
Rot. Bonds5

About N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide

N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide (PubChem CID 70285245) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide
PubChem CID70285245
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide
SMILESCCCCNC(=O)C(C#N)=C(O)c1noc2c1Cc1ccccc1-2
InChIInChI=1S/C18H17N3O3/c1-2-3-8-20-18(23)14(10-19)16(22)15-13-9-11-6-4-5-7-12(11)17(13)24-21-15/h4-7,22H,2-3,8-9H2,1H3,(H,20,23)
InChIKeyAARSOWKEVGABCO-UHFFFAOYSA-N
XLogP2.95
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_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 N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide?
The IUPAC name of N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide (CID 70285245) is N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide.
What is the SMILES notation for N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide?
The canonical SMILES for N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide is CCCCNC(=O)C(C#N)=C(O)c1noc2c1Cc1ccccc1-2.
What is the InChIKey of N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide?
The InChIKey is AARSOWKEVGABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-3-8-20-18(23)14(10-19)16(22)15-13-9-11-6-4-5-7-12(11)17(13)24-21-15/h4-7,22H,2-3,8-9H2,1H3,(H,20,23).
What are the key properties of N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide?
N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide is sourced from PubChem (CID 70285245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).