(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid

C10H7BrClNO3 — CID 126601609

IUPAC(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid
SMILES[2H]c1c(CNC(=O)O)oc2c(Cl)cc(Br)cc12
InChIInChI=1S/C10H7BrClNO3/c11-6-1-5-2-7(4-13-10(14)15)16-9(5)8(12)3-6/h1-3,13H,4H2,(H,14,15)/i2D
InChIKeyYGIVKXFIFCYOKA-VMNATFBRSA-N
MW305.53 g/mol
LogP3.62
Rot. Bonds2

About (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid

(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid (PubChem CID 126601609) has the molecular formula C10H7BrClNO3 and a molecular weight of 305.53 g/mol. Its IUPAC name is (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid.

Molecular Properties

Compound Name(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid
PubChem CID126601609
Molecular FormulaC10H7BrClNO3
Molecular Weight305.53 g/mol
Exact Mass303.94
IUPAC Name(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid
SMILES[2H]c1c(CNC(=O)O)oc2c(Cl)cc(Br)cc12
InChIInChI=1S/C10H7BrClNO3/c11-6-1-5-2-7(4-13-10(14)15)16-9(5)8(12)3-6/h1-3,13H,4H2,(H,14,15)/i2D
InChIKeyYGIVKXFIFCYOKA-VMNATFBRSA-N
XLogP3.62
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid?
The IUPAC name of (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid (CID 126601609) is (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid.
What is the SMILES notation for (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid?
The canonical SMILES for (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid is [2H]c1c(CNC(=O)O)oc2c(Cl)cc(Br)cc12.
What is the InChIKey of (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid?
The InChIKey is YGIVKXFIFCYOKA-VMNATFBRSA-N. The full InChI is InChI=1S/C10H7BrClNO3/c11-6-1-5-2-7(4-13-10(14)15)16-9(5)8(12)3-6/h1-3,13H,4H2,(H,14,15)/i2D.
What are the key properties of (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid?
(5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid has a molecular weight of 305.53 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-chloro-3-deuterio-1-benzofuran-2-yl)methylcarbamic acid is sourced from PubChem (CID 126601609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).