[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid

C15H13BrN2O2 — CID 87416664

IUPAC[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(/C=C/c2cccnc2Br)cc1
InChIInChI=1S/C15H13BrN2O2/c1-18(15(19)20)13-8-5-11(6-9-13)4-7-12-3-2-10-17-14(12)16/h2-10H,1H3,(H,19,20)/b7-4+
InChIKeyDEFHSDWVIGMSMO-QPJJXVBHSA-N
MW333.19 g/mol
LogP4.13
Rot. Bonds3

About [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid

[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid (PubChem CID 87416664) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
PubChem CID87416664
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(/C=C/c2cccnc2Br)cc1
InChIInChI=1S/C15H13BrN2O2/c1-18(15(19)20)13-8-5-11(6-9-13)4-7-12-3-2-10-17-14(12)16/h2-10H,1H3,(H,19,20)/b7-4+
InChIKeyDEFHSDWVIGMSMO-QPJJXVBHSA-N
XLogP4.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid (CID 87416664) is [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(/C=C/c2cccnc2Br)cc1.
What is the InChIKey of [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
The InChIKey is DEFHSDWVIGMSMO-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-18(15(19)20)13-8-5-11(6-9-13)4-7-12-3-2-10-17-14(12)16/h2-10H,1H3,(H,19,20)/b7-4+.
What are the key properties of [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid has a molecular weight of 333.19 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 87416664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).