(2-bromo-1H-inden-1-yl)methyl carbonochloridate

C11H8BrClO2 — CID 23326037

IUPAC(2-bromo-1H-inden-1-yl)methyl carbonochloridate
SMILESO=C(Cl)OCC1C(Br)=Cc2ccccc21
InChIInChI=1S/C11H8BrClO2/c12-10-5-7-3-1-2-4-8(7)9(10)6-15-11(13)14/h1-5,9H,6H2
InChIKeyTVDIUXBQKMKBEO-UHFFFAOYSA-N
MW287.54 g/mol
LogP3.89
Rot. Bonds2

About (2-bromo-1H-inden-1-yl)methyl carbonochloridate

(2-bromo-1H-inden-1-yl)methyl carbonochloridate (PubChem CID 23326037) has the molecular formula C11H8BrClO2 and a molecular weight of 287.54 g/mol. Its IUPAC name is (2-bromo-1H-inden-1-yl)methyl carbonochloridate.

Molecular Properties

Compound Name(2-bromo-1H-inden-1-yl)methyl carbonochloridate
PubChem CID23326037
Molecular FormulaC11H8BrClO2
Molecular Weight287.54 g/mol
Exact Mass285.94
IUPAC Name(2-bromo-1H-inden-1-yl)methyl carbonochloridate
SMILESO=C(Cl)OCC1C(Br)=Cc2ccccc21
InChIInChI=1S/C11H8BrClO2/c12-10-5-7-3-1-2-4-8(7)9(10)6-15-11(13)14/h1-5,9H,6H2
InChIKeyTVDIUXBQKMKBEO-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
(1-methyl-9H-fluoren-9-yl)methyl carbonochloridate
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9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethoxy carbonochloridate
CID 22145274
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
9H-fluoren-9-ylmethyl cyclohexanecarboxylate
CID 22102217
9H-fluoren-9-ylmethyl 3-(1H-indene-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945937
benzene;9H-fluoren-9-ylmethyl (2S)-2-phenylcyclobutane-1-carboxylate
CID 145368266
9H-fluoren-9-ylmethyl 3-methyldithiirane-3-carboxylate
CID 58932762

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1H-inden-1-yl)methyl carbonochloridate?
The IUPAC name of (2-bromo-1H-inden-1-yl)methyl carbonochloridate (CID 23326037) is (2-bromo-1H-inden-1-yl)methyl carbonochloridate.
What is the SMILES notation for (2-bromo-1H-inden-1-yl)methyl carbonochloridate?
The canonical SMILES for (2-bromo-1H-inden-1-yl)methyl carbonochloridate is O=C(Cl)OCC1C(Br)=Cc2ccccc21.
What is the InChIKey of (2-bromo-1H-inden-1-yl)methyl carbonochloridate?
The InChIKey is TVDIUXBQKMKBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO2/c12-10-5-7-3-1-2-4-8(7)9(10)6-15-11(13)14/h1-5,9H,6H2.
What are the key properties of (2-bromo-1H-inden-1-yl)methyl carbonochloridate?
(2-bromo-1H-inden-1-yl)methyl carbonochloridate has a molecular weight of 287.54 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1H-inden-1-yl)methyl carbonochloridate is sourced from PubChem (CID 23326037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).