(6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid

C9H10BrClN2O2 — CID 138680176

IUPAC(6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid
SMILESO=C(O)N(CCCCl)c1ccc(Br)nc1
InChIInChI=1S/C9H10BrClN2O2/c10-8-3-2-7(6-12-8)13(9(14)15)5-1-4-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyPVMCBNZLJJALNG-UHFFFAOYSA-N
MW293.55 g/mol
LogP2.96
Rot. Bonds4

About (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid

(6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid (PubChem CID 138680176) has the molecular formula C9H10BrClN2O2 and a molecular weight of 293.55 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid
PubChem CID138680176
Molecular FormulaC9H10BrClN2O2
Molecular Weight293.55 g/mol
Exact Mass291.96
IUPAC Name(6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid
SMILESO=C(O)N(CCCCl)c1ccc(Br)nc1
InChIInChI=1S/C9H10BrClN2O2/c10-8-3-2-7(6-12-8)13(9(14)15)5-1-4-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyPVMCBNZLJJALNG-UHFFFAOYSA-N
XLogP2.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid?
The IUPAC name of (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid (CID 138680176) is (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid.
What is the SMILES notation for (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid?
The canonical SMILES for (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid is O=C(O)N(CCCCl)c1ccc(Br)nc1.
What is the InChIKey of (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid?
The InChIKey is PVMCBNZLJJALNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2/c10-8-3-2-7(6-12-8)13(9(14)15)5-1-4-11/h2-3,6H,1,4-5H2,(H,14,15).
What are the key properties of (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid?
(6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid has a molecular weight of 293.55 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-(3-chloropropyl)carbamic acid is sourced from PubChem (CID 138680176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).