[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid

C9H8BrNO3 — CID 150473125

IUPAC[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1COc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO3/c10-5-1-2-6-7(11-9(12)13)4-14-8(6)3-5/h1-3,7,11H,4H2,(H,12,13)/t7-/m1/s1
InChIKeyHSFRUWKBAWOTQS-SSDOTTSWSA-N
MW258.07 g/mol
LogP2.15
Rot. Bonds1

About [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid

[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid (PubChem CID 150473125) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
PubChem CID150473125
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1COc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO3/c10-5-1-2-6-7(11-9(12)13)4-14-8(6)3-5/h1-3,7,11H,4H2,(H,12,13)/t7-/m1/s1
InChIKeyHSFRUWKBAWOTQS-SSDOTTSWSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-Bromo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine
CID 70700867
6-Bromo-2,3-dihydro-1-benzofuran-3-amine hydrochloride
CID 44630737
6-bromo-N-(propan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
CID 79982248
8-Bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
CID 91885140
6-bromo-N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-3-amine
CID 155819969
6-Bromo-2-(2-methylpropyl)-2,3-dihydro-1-benzofuran-3-amine hydrochloride
CID 165943356
6-Bromo-2-ethyl-2,3-dihydro-1-benzofuran-3-amine hydrochloride
CID 165943379
Tert-butyl (4-bromo-2-methoxybenzyl)carbamate
CID 121272741
N-[(1S)-1-[4-bromo-2-(3-hydroxypropoxy)phenyl]ethyl]-2-methylpropanamide
CID 124294362
6-Bromo-2,3-dihydro-3-benzofuranamine
CID 44630690
6-Bromo-2-ethyl-2,3-dihydro-1-benzofuran-3-amine
CID 79983494
6-bromo-5-fluoro-N-methyl-2,3-dihydrobenzofuran-3-amine
CID 83234894

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
The IUPAC name of [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid (CID 150473125) is [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
The canonical SMILES for [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid is O=C(O)N[C@@H]1COc2cc(Br)ccc21.
What is the InChIKey of [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
The InChIKey is HSFRUWKBAWOTQS-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-5-1-2-6-7(11-9(12)13)4-14-8(6)3-5/h1-3,7,11H,4H2,(H,12,13)/t7-/m1/s1.
What are the key properties of [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid?
[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid has a molecular weight of 258.07 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]carbamic acid is sourced from PubChem (CID 150473125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).