(5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid

C11H11BrN2O2 — CID 137480704

IUPAC(5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1ncc(Br)cc1C=C
InChIInChI=1S/C11H11BrN2O2/c1-3-5-14(11(15)16)10-8(4-2)6-9(12)7-13-10/h3-4,6-7H,1-2,5H2,(H,15,16)
InChIKeyFKKQULZHGLPYTK-UHFFFAOYSA-N
MW283.13 g/mol
LogP3.16
Rot. Bonds4

About (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid

(5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid (PubChem CID 137480704) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.13 g/mol. Its IUPAC name is (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid.

Molecular Properties

Compound Name(5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid
PubChem CID137480704
Molecular FormulaC11H11BrN2O2
Molecular Weight283.13 g/mol
Exact Mass282.00
IUPAC Name(5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid
SMILESC=CCN(C(=O)O)c1ncc(Br)cc1C=C
InChIInChI=1S/C11H11BrN2O2/c1-3-5-14(11(15)16)10-8(4-2)6-9(12)7-13-10/h3-4,6-7H,1-2,5H2,(H,15,16)
InChIKeyFKKQULZHGLPYTK-UHFFFAOYSA-N
XLogP3.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid?
The IUPAC name of (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid (CID 137480704) is (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid.
What is the SMILES notation for (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid?
The canonical SMILES for (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid is C=CCN(C(=O)O)c1ncc(Br)cc1C=C.
What is the InChIKey of (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid?
The InChIKey is FKKQULZHGLPYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-3-5-14(11(15)16)10-8(4-2)6-9(12)7-13-10/h3-4,6-7H,1-2,5H2,(H,15,16).
What are the key properties of (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid?
(5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid has a molecular weight of 283.13 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-ethenyl-2-pyridinyl)-prop-2-enylcarbamic acid is sourced from PubChem (CID 137480704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).