3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile

C10H5BrN2O — CID 176774299

IUPAC3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile
SMILES[C-]#[N+]C(C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H5BrN2O/c1-13-9(6-12)10(14)7-2-4-8(11)5-3-7/h2-5,9H
InChIKeyISMAZMQGOFNWCC-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile

3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile (PubChem CID 176774299) has the molecular formula C10H5BrN2O and a molecular weight of 249.07 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile
PubChem CID176774299
Molecular FormulaC10H5BrN2O
Molecular Weight249.07 g/mol
Exact Mass247.96
IUPAC Name3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile
SMILES[C-]#[N+]C(C#N)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H5BrN2O/c1-13-9(6-12)10(14)7-2-4-8(11)5-3-7/h2-5,9H
InChIKeyISMAZMQGOFNWCC-UHFFFAOYSA-N
XLogP2.44
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-isocyano-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 58506756
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
(2R)-2-(4-bromophenyl)-2-[4-(4-fluorobenzoyl)phenyl]acetonitrile
CID 1488458
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
3-[[1-(4-bromophenyl)-1-oxopropan-2-yl]-methylamino]propanenitrile
CID 62050757
(2S)-3-(4-bromophenyl)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449780
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile (CID 176774299) is 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile is [C-]#[N+]C(C#N)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile?
The InChIKey is ISMAZMQGOFNWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O/c1-13-9(6-12)10(14)7-2-4-8(11)5-3-7/h2-5,9H.
What are the key properties of 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile?
3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile has a molecular weight of 249.07 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-isocyano-3-oxopropanenitrile is sourced from PubChem (CID 176774299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).