2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile

C14H7BrN2O2 — CID 4737660

IUPAC2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
SMILESN#CC(C#N)=C(CBr)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H7BrN2O2/c15-6-12(10(7-16)8-17)11-5-9-3-1-2-4-13(9)19-14(11)18/h1-5H,6H2
InChIKeyINTMUHXBZIJSIF-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.99
Rot. Bonds2

About 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile

2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile (PubChem CID 4737660) has the molecular formula C14H7BrN2O2 and a molecular weight of 315.13 g/mol. Its IUPAC name is 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
PubChem CID4737660
Molecular FormulaC14H7BrN2O2
Molecular Weight315.13 g/mol
Exact Mass313.97
IUPAC Name2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
SMILESN#CC(C#N)=C(CBr)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H7BrN2O2/c15-6-12(10(7-16)8-17)11-5-9-3-1-2-4-13(9)19-14(11)18/h1-5H,6H2
InChIKeyINTMUHXBZIJSIF-UHFFFAOYSA-N
XLogP2.99
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
CID 134088160
2-oxochromene-3-carboxylic acid
CID 161011590
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
ethane;hexane;propane;3-propanoylchromen-2-one
CID 142053416
3-(2-bromoacetyl)benzo[g]chromen-2-one
CID 11267082
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile (CID 4737660) is 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile is N#CC(C#N)=C(CBr)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
The InChIKey is INTMUHXBZIJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O2/c15-6-12(10(7-16)8-17)11-5-9-3-1-2-4-13(9)19-14(11)18/h1-5H,6H2.
What are the key properties of 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile has a molecular weight of 315.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 4737660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).