(4-bromophenyl)methyl hydrogen carbonate

C8H7BrO3 — CID 21123816

IUPAC(4-bromophenyl)methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc(Br)cc1
InChIInChI=1S/C8H7BrO3/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyGKQFTCVKLSGDOO-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.64
Rot. Bonds2

About (4-bromophenyl)methyl hydrogen carbonate

(4-bromophenyl)methyl hydrogen carbonate (PubChem CID 21123816) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is (4-bromophenyl)methyl hydrogen carbonate.

Molecular Properties

Compound Name(4-bromophenyl)methyl hydrogen carbonate
PubChem CID21123816
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name(4-bromophenyl)methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc(Br)cc1
InChIInChI=1S/C8H7BrO3/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H,10,11)
InChIKeyGKQFTCVKLSGDOO-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
2-[(4-bromophenyl)methoxy]acetamide
CID 82831352
CID 174906307
CID 174906307
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
(4-bromophenyl)methyl 3-amino-2-hydroxypropanoate
CID 82824333
benzyl 4-bromobenzoate
CID 603177
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
(4-bromophenyl)methyl 2-amino-3-sulfanylpropanoate
CID 82824972
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
CID 82823398
[4-(4-bromophenyl)phenyl]methyl 2-methylprop-2-enoate
CID 140797428

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl hydrogen carbonate?
The IUPAC name of (4-bromophenyl)methyl hydrogen carbonate (CID 21123816) is (4-bromophenyl)methyl hydrogen carbonate.
What is the SMILES notation for (4-bromophenyl)methyl hydrogen carbonate?
The canonical SMILES for (4-bromophenyl)methyl hydrogen carbonate is O=C(O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl hydrogen carbonate?
The InChIKey is GKQFTCVKLSGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H,10,11).
What are the key properties of (4-bromophenyl)methyl hydrogen carbonate?
(4-bromophenyl)methyl hydrogen carbonate has a molecular weight of 231.04 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl hydrogen carbonate is sourced from PubChem (CID 21123816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).