3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one

C14H10BrClN2O — CID 871054

IUPAC3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10BrClN2O/c15-11-3-6-14(18-9-11)17-8-7-13(19)10-1-4-12(16)5-2-10/h1-9H,(H,17,18)
InChIKeyNTYVBYRXRZBYBZ-UHFFFAOYSA-N
MW337.60 g/mol
LogP4.31
Rot. Bonds4

About 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one

3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 871054) has the molecular formula C14H10BrClN2O and a molecular weight of 337.60 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID871054
Molecular FormulaC14H10BrClN2O
Molecular Weight337.60 g/mol
Exact Mass335.97
IUPAC Name3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(C=CNc1ccc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10BrClN2O/c15-11-3-6-14(18-9-11)17-8-7-13(19)10-1-4-12(16)5-2-10/h1-9H,(H,17,18)
InChIKeyNTYVBYRXRZBYBZ-UHFFFAOYSA-N
XLogP4.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(5-chloro-2-pyridinyl)amino]-1-phenylprop-2-en-1-one
CID 18531510
3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775877
(E)-1-(4-chlorophenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 39346468
N-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 800746
5-bromo-N-[(E)-prop-1-enyl]pyridin-2-amine
CID 143540413
(Z)-N'-(5-bromo-2-pyridinyl)ethene-1,2-diamine
CID 146532097
(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
CID 51042951
6-[(5-bromopyridine-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 62958252
N-(5-bromo-2-pyridinyl)formamide
CID 3267780
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one (CID 871054) is 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one is O=C(C=CNc1ccc(Br)cn1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is NTYVBYRXRZBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2O/c15-11-3-6-14(18-9-11)17-8-7-13(19)10-1-4-12(16)5-2-10/h1-9H,(H,17,18).
What are the key properties of 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one?
3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 337.60 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)amino]-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 871054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).