(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone

C12H7BrClNO — CID 102368897

IUPAC(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(Br)ccnc1Cl
InChIInChI=1S/C12H7BrClNO/c13-9-6-7-15-12(14)10(9)11(16)8-4-2-1-3-5-8/h1-7H
InChIKeyYEBMJUZDFVCHLE-UHFFFAOYSA-N
MW296.55 g/mol
LogP3.73
Rot. Bonds2

About (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone

(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone (PubChem CID 102368897) has the molecular formula C12H7BrClNO and a molecular weight of 296.55 g/mol. Its IUPAC name is (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone.

Molecular Properties

Compound Name(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone
PubChem CID102368897
Molecular FormulaC12H7BrClNO
Molecular Weight296.55 g/mol
Exact Mass294.94
IUPAC Name(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(Br)ccnc1Cl
InChIInChI=1S/C12H7BrClNO/c13-9-6-7-15-12(14)10(9)11(16)8-4-2-1-3-5-8/h1-7H
InChIKeyYEBMJUZDFVCHLE-UHFFFAOYSA-N
XLogP3.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-benzoyl-2-chloropyridine-3-carboxylate
CID 15850395
(3-bromo-4-pyridinyl)-phenylmethanone
CID 102419732
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
diphenylmethanone
CID 3102
(7-benzoyl-1,10-phenanthrolin-4-yl)-phenylmethanone
CID 175025470
(3-chloro-5,6-diphenylpyridazin-4-yl)-phenylmethanone
CID 10571236
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
(2-bromo-6-chlorophenyl)-pyridin-2-ylmethanone
CID 118802407
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;gold
CID 174931146
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone?
The IUPAC name of (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone (CID 102368897) is (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone.
What is the SMILES notation for (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone?
The canonical SMILES for (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone is O=C(c1ccccc1)c1c(Br)ccnc1Cl.
What is the InChIKey of (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone?
The InChIKey is YEBMJUZDFVCHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO/c13-9-6-7-15-12(14)10(9)11(16)8-4-2-1-3-5-8/h1-7H.
What are the key properties of (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone?
(4-bromo-2-chloro-3-pyridinyl)-phenylmethanone has a molecular weight of 296.55 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-3-pyridinyl)-phenylmethanone is sourced from PubChem (CID 102368897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).