1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile

C12H9BrN2 — CID 121015352

IUPAC1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile
SMILESC=C(CBr)n1cc(C#N)c2ccccc21
InChIInChI=1S/C12H9BrN2/c1-9(6-13)15-8-10(7-14)11-4-2-3-5-12(11)15/h2-5,8H,1,6H2
InChIKeyDUEBBDIWTYPQQK-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.38
Rot. Bonds2

About 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile

1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile (PubChem CID 121015352) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile
PubChem CID121015352
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile
SMILESC=C(CBr)n1cc(C#N)c2ccccc21
InChIInChI=1S/C12H9BrN2/c1-9(6-13)15-8-10(7-14)11-4-2-3-5-12(11)15/h2-5,8H,1,6H2
InChIKeyDUEBBDIWTYPQQK-UHFFFAOYSA-N
XLogP3.38
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroacetyl)indole-3-carbonitrile
CID 91689409
1-(4-methylbenzoyl)indole-3-carbonitrile
CID 14978069
1-(2-fluorobenzoyl)indole-3-carbonitrile
CID 82122318
1-(4-ethoxybenzoyl)indole-3-carbonitrile
CID 91689445
1-(4-propan-2-ylbenzoyl)indole-3-carbonitrile
CID 91689416
1-cyclopropylindole-3-carbonitrile
CID 118990005
1-(4-propoxybenzoyl)indole-3-carbonitrile
CID 91689446
1-(3-propan-2-yloxybenzoyl)indole-3-carbonitrile
CID 90643210
1-(4-chlorobutyl)indole-3-carbonitrile
CID 10331529
1-trimethylsilyloxyindole-3-carbonitrile
CID 134907064
1-(3-hydroxy-1-phenylpropyl)indole-3-carbonitrile
CID 86612754
6-(3-cyanoindol-1-yl)hexanoic acid
CID 71567711

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile?
The IUPAC name of 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile (CID 121015352) is 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile.
What is the SMILES notation for 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile?
The canonical SMILES for 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile is C=C(CBr)n1cc(C#N)c2ccccc21.
What is the InChIKey of 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile?
The InChIKey is DUEBBDIWTYPQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-9(6-13)15-8-10(7-14)11-4-2-3-5-12(11)15/h2-5,8H,1,6H2.
What are the key properties of 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile?
1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile has a molecular weight of 261.12 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-en-2-yl)indole-3-carbonitrile is sourced from PubChem (CID 121015352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).