(4-bromo-2-pyridinyl)-methylcarbamic acid

C7H7BrN2O2 — CID 68656827

IUPAC(4-bromo-2-pyridinyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(Br)ccn1
InChIInChI=1S/C7H7BrN2O2/c1-10(7(11)12)6-4-5(8)2-3-9-6/h2-4H,1H3,(H,11,12)
InChIKeyJBILVALRPVNLGW-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.96
Rot. Bonds1

About (4-bromo-2-pyridinyl)-methylcarbamic acid

(4-bromo-2-pyridinyl)-methylcarbamic acid (PubChem CID 68656827) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is (4-bromo-2-pyridinyl)-methylcarbamic acid.

Molecular Properties

Compound Name(4-bromo-2-pyridinyl)-methylcarbamic acid
PubChem CID68656827
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name(4-bromo-2-pyridinyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(Br)ccn1
InChIInChI=1S/C7H7BrN2O2/c1-10(7(11)12)6-4-5(8)2-3-9-6/h2-4H,1H3,(H,11,12)
InChIKeyJBILVALRPVNLGW-UHFFFAOYSA-N
XLogP1.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-pyridinyl)-methylcarbamic acid?
The IUPAC name of (4-bromo-2-pyridinyl)-methylcarbamic acid (CID 68656827) is (4-bromo-2-pyridinyl)-methylcarbamic acid.
What is the SMILES notation for (4-bromo-2-pyridinyl)-methylcarbamic acid?
The canonical SMILES for (4-bromo-2-pyridinyl)-methylcarbamic acid is CN(C(=O)O)c1cc(Br)ccn1.
What is the InChIKey of (4-bromo-2-pyridinyl)-methylcarbamic acid?
The InChIKey is JBILVALRPVNLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-10(7(11)12)6-4-5(8)2-3-9-6/h2-4H,1H3,(H,11,12).
What are the key properties of (4-bromo-2-pyridinyl)-methylcarbamic acid?
(4-bromo-2-pyridinyl)-methylcarbamic acid has a molecular weight of 231.05 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-pyridinyl)-methylcarbamic acid is sourced from PubChem (CID 68656827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).