2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile

C11H12BrN3 — CID 145432054

IUPAC2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile
SMILESC/C=C\N=c1/c(CC#N)cc(Br)cn1C
InChIInChI=1S/C11H12BrN3/c1-3-6-14-11-9(4-5-13)7-10(12)8-15(11)2/h3,6-8H,4H2,1-2H3/b6-3-,14-11+
InChIKeyWJNSHXODLRCMPI-SPQCEJSXSA-N
MW266.14 g/mol
LogP2.29
Rot. Bonds2

About 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile

2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile (PubChem CID 145432054) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile
PubChem CID145432054
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile
SMILESC/C=C\N=c1/c(CC#N)cc(Br)cn1C
InChIInChI=1S/C11H12BrN3/c1-3-6-14-11-9(4-5-13)7-10(12)8-15(11)2/h3,6-8H,4H2,1-2H3/b6-3-,14-11+
InChIKeyWJNSHXODLRCMPI-SPQCEJSXSA-N
XLogP2.29
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile (CID 145432054) is 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile is C/C=C\N=c1/c(CC#N)cc(Br)cn1C.
What is the InChIKey of 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile?
The InChIKey is WJNSHXODLRCMPI-SPQCEJSXSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-3-6-14-11-9(4-5-13)7-10(12)8-15(11)2/h3,6-8H,4H2,1-2H3/b6-3-,14-11+.
What are the key properties of 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile?
2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile has a molecular weight of 266.14 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-methyl-2-[(Z)-prop-1-enyl]imino-3-pyridinyl]acetonitrile is sourced from PubChem (CID 145432054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).