acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane

C12H16BrClN2O — CID 144829700

IUPACacetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane
SMILESC#C.CC.O=CNCCc1ncc(Br)cc1Cl
InChIInChI=1S/C8H8BrClN2O.C2H6.C2H2/c9-6-3-7(10)8(12-4-6)1-2-11-5-13;2*1-2/h3-5H,1-2H2,(H,11,13);1-2H3;1-2H
InChIKeyONTDVFBXKJWYBI-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.06
Rot. Bonds4

About acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane

acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane (PubChem CID 144829700) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane.

Molecular Properties

Compound Nameacetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane
PubChem CID144829700
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Nameacetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane
SMILESC#C.CC.O=CNCCc1ncc(Br)cc1Cl
InChIInChI=1S/C8H8BrClN2O.C2H6.C2H2/c9-6-3-7(10)8(12-4-6)1-2-11-5-13;2*1-2/h3-5H,1-2H2,(H,11,13);1-2H3;1-2H
InChIKeyONTDVFBXKJWYBI-UHFFFAOYSA-N
XLogP3.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5-bromo-3-chloro-2-pyridinyl)methylamino]-2-oxoacetate
CID 170566955
5-bromo-3-chloro-N-propylpyridin-2-amine
CID 82480708
5-bromo-3-chloro-N-ethylpyridine-2-carboxamide
CID 155923575
2-bromo-2-(5-bromo-3-chloro-2-pyridinyl)acetaldehyde
CID 118484940
N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]formamide
CID 59286194
5-bromo-3-chloro-2-ethoxypyridine
CID 71303680
(5-bromo-3-chloro-2-pyridinyl) ethanesulfonate
CID 118080132
1-(5-bromo-3-chloro-2-pyridinyl)propan-1-one
CID 174823193
N'-(5-bromo-3-chloro-2-pyridinyl)ethane-1,2-diamine
CID 103582280
5-bromo-3-chloro-N-(2,2-dimethylpropyl)pyridine-2-carboxamide
CID 70896660
5-bromo-3-chloro-N-(1,3-dichloro-2-methylpropan-2-yl)pyridin-2-amine
CID 103584161
5-bromo-3-chloro-N-(1-chloropropan-2-yl)pyridin-2-amine
CID 103584101

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane?
The IUPAC name of acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane (CID 144829700) is acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane.
What is the SMILES notation for acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane?
The canonical SMILES for acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane is C#C.CC.O=CNCCc1ncc(Br)cc1Cl.
What is the InChIKey of acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane?
The InChIKey is ONTDVFBXKJWYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN2O.C2H6.C2H2/c9-6-3-7(10)8(12-4-6)1-2-11-5-13;2*1-2/h3-5H,1-2H2,(H,11,13);1-2H3;1-2H.
What are the key properties of acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane?
acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane has a molecular weight of 319.63 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[2-(5-bromo-3-chloro-2-pyridinyl)ethyl]formamide;ethane is sourced from PubChem (CID 144829700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).