(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid

C11H12N4O4S — CID 87801213

IUPAC(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid
SMILESC=CCON1C(=O)N2Cc3nc(NC(=O)O)sc3C1C2
InChIInChI=1S/C11H12N4O4S/c1-2-3-19-15-7-5-14(11(15)18)4-6-8(7)20-9(12-6)13-10(16)17/h2,7H,1,3-5H2,(H,12,13)(H,16,17)
InChIKeyDPASXEUWYYGSOK-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.64
Rot. Bonds4

About (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid

(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid (PubChem CID 87801213) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid.

Molecular Properties

Compound Name(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid
PubChem CID87801213
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid
SMILESC=CCON1C(=O)N2Cc3nc(NC(=O)O)sc3C1C2
InChIInChI=1S/C11H12N4O4S/c1-2-3-19-15-7-5-14(11(15)18)4-6-8(7)20-9(12-6)13-10(16)17/h2,7H,1,3-5H2,(H,12,13)(H,16,17)
InChIKeyDPASXEUWYYGSOK-UHFFFAOYSA-N
XLogP1.64
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid?
The IUPAC name of (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid (CID 87801213) is (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid.
What is the SMILES notation for (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid?
The canonical SMILES for (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid is C=CCON1C(=O)N2Cc3nc(NC(=O)O)sc3C1C2.
What is the InChIKey of (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid?
The InChIKey is DPASXEUWYYGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-2-3-19-15-7-5-14(11(15)18)4-6-8(7)20-9(12-6)13-10(16)17/h2,7H,1,3-5H2,(H,12,13)(H,16,17).
What are the key properties of (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid?
(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid has a molecular weight of 296.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)carbamic acid is sourced from PubChem (CID 87801213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).